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Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
#+TITLE: RSDFT-CIPSI
Removed F2
2020-08-08 00:51:39 +02:00
#+AUTHOR: Anthony Scemama, Emmanuel Giner, Anouar Benali, Pierre-François Loos
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
Data
2020-04-28 11:35:58 +02:00
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Removed F2
2020-08-08 00:51:39 +02:00
* Codes
- Quantum Package : https://github.com/QuantumPackage/qp2
- RS-DFT Plug-in : https://github.com/eginer/qp_plugins_lct
- QMC=Chem : https://gitlab.com/scemama/qmcchem
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
* G2 calculations
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Determinant localization approximation
J. Chem. Phys. 151, 134105 (2019); https://doi.org/10.1063/1.5119729
Unrestricted DFT and CCSD(T), Restricted RS-DFT for CIPSI and QMC calculations
Time-step = 0.0005 bohr^{-1} for all QMC calculations.
** Geometries
Geometries are given in Angstrom, and taken from the NIST
"Computational Chemistry Comparison and Benchmark DataBase"
*** BeH
#+begin_example
2
BeH Mult: 2 symmetry: 5
Be 0.0 0.0 0.0
H 0.0 0.0 1.3426
#+end_example
Data QMC
2020-04-27 19:27:09 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** Be
#+begin_example
1
Be Mult: 1 symmetry: 4
Be 0.0 0.0 0.0
#+end_example
Data QMC
2020-04-27 19:27:09 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** C2H2
#+begin_example
4
C2H2 Mult: 1 symmetry: 14
C 0.0 0.0 0.6013
C 0.0 0.0 -0.6013
H 0.0 0.0 1.6644
H 0.0 0.0 -1.6644
#+end_example
Data QMC
2020-04-27 19:27:09 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** C2H4
#+begin_example
6
C2H4 Mult: 1 symmetry: 16
C 0.0 0.0 0.6695
C 0.0 0.0 -0.6695
H 0.0 0.9289 1.2321
H 0.0 -0.9289 1.2321
H 0.0 0.9289 -1.2321
H 0.0 -0.9289 -1.2321
#+end_example
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** C2H6
#+begin_example
8
C2H6 Mult: 1 symmetry: 18
C 0.0 0.0 0.768
C 0.0 0.0 -0.768
H -1.0192 0.0 1.1573
H 0.5096 0.8826 1.1573
H 0.5096 -0.8826 1.1573
H 1.0192 0.0 -1.1573
H -0.5096 -0.8826 -1.1573
H -0.5096 0.8826 -1.1573
#+end_example
Data
2020-04-28 11:35:58 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CH2_1A1
#+begin_example
3
CH2_1A1 Mult: 1 symmetry: 8
C 0.0 0.0 0.1734
H 0.0 0.8623 -0.5202
H 0.0 -0.8623 -0.5202
#+end_example
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CH2_3B1
#+begin_example
3
CH2_3B1 Mult: 3 symmetry: 8
C 0.0 0.0 0.1027
H 0.0 1.0042 -0.3081
H 0.0 -1.0042 -0.3081
#+end_example
Data QMC
2020-04-27 19:27:09 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CH3Cl
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
#+begin_example
Removed F2
2020-08-08 00:51:39 +02:00
5
CH3Cl Mult: 1 symmetry: 26
C 0.0 0.0 0.0
Cl 0.0 0.0 1.781
H 1.0424 0.0 -0.3901
H -0.5212 0.9027 -0.3901
H -0.5212 -0.9027 -0.3901
#+end_example
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CH3
#+begin_example
4
CH3 Mult: 2 symmetry: 9
C 0.0 0.0 0.0
H 1.079 0.0 0.0
H -0.5395 -0.9344 0.0
H -0.5395 0.9344 0.0
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
#+end_example
Added C2
2020-04-27 02:11:06 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CH4
#+begin_example
5
CH4 Mult: 1 symmetry: 10
C 0.0 0.0 0.0
H 0.6276 0.6276 0.6276
H 0.6276 -0.6276 -0.6276
H -0.6276 0.6276 -0.6276
H -0.6276 -0.6276 0.6276
#+end_example
Data
2020-04-28 11:35:58 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CH
#+begin_example
2
CH Mult: 2 symmetry: 7
C 0.0 0.0 0.0
H 0.0 0.0 1.1199
#+end_example
MAD
2020-06-15 11:49:40 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** Cl2
#+begin_example
2
Cl2 Mult: 1 symmetry: 34
Cl 0.0 0.0 0.0
Cl 0.0 0.0 1.9879
#+end_example
updated data
2020-06-08 01:23:18 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** ClF
#+begin_example
2
ClF Mult: 1 symmetry: 26
Cl 0.0 0.0 1.6283
F 0.0 0.0 0.0
#+end_example
updated data
2020-06-08 01:23:18 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** ClO
#+begin_example
2
ClO Mult: 2 symmetry: 25
Cl 0.0 0.0 1.5696
O 0.0 0.0 0.0
#+end_example
MUD SD
2020-07-22 16:09:45 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** Cl
#+begin_example
1
Cl Mult: 2 symmetry: 17
Cl 0.0 0.0 0.0
#+end_example
MUD SD
2020-07-22 16:09:45 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CN
#+begin_example
2
CN Mult: 2 symmetry: 13
C 0.0 0.0 0.0
N 0.0 0.0 1.1718
#+end_example
MUD SD
2020-07-22 16:09:45 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CO2
#+begin_example
3
CO2 Mult: 1 symmetry: 22
C 0.0 0.0 0.0
O 0.0 0.0 1.1621
O 0.0 0.0 -1.1621
#+end_example
MUD SD
2020-07-22 16:09:45 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CO
#+begin_example
2
CO Mult: 1 symmetry: 14
C 0.0 0.0 0.0
O 0.0 0.0 1.1282
#+end_example
Working on MAD
2020-08-02 19:15:57 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** CS
#+begin_example
2
CS Mult: 1 symmetry: 22
C 0.0 0.0 0.0
S 0.0 0.0 1.5349
#+end_example
Working on MAD
2020-08-02 19:15:57 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** C
#+begin_example
1
C Mult: 3 symmetry: 6
C 0.0 0.0 0.0
#+end_example
updated data
2020-06-08 01:23:18 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** F2
#+begin_example
2
F2 Mult: 1 symmetry: 18
F 0.0 0.0 0.0
F 0.0 0.0 1.4119
#+end_example
*** F
#+begin_example
1
F Mult: 2 symmetry: 9
F 0.0 0.0 0.0
#+end_example
*** H2CO
#+begin_example
4
H2CO Mult: 1 symmetry: 16
C 0.0 0.0 0.0
H 0.0 0.9429 -0.5876
H 0.0 -0.9429 -0.5876
O 0.0 0.0 1.205
#+end_example
*** H2O2
#+begin_example
4
H2O2 Mult: 1 symmetry: 18
H 0.819 0.817 0.422
H -0.819 -0.817 0.422
O 0.0 0.7375 -0.0528
O 0.0 -0.7375 -0.0528
#+end_example
*** H2O
#+begin_example
3
H2O Mult: 1 symmetry: 10
H 0.0 0.7572 -0.4692
H 0.0 -0.7572 -0.4692
O 0.0 0.0 0.1173
#+end_example
*** H2S
#+begin_example
3
H2S Mult: 1 symmetry: 18
H 0.0 0.9569 0.9208
H 0.0 -0.9569 0.9208
S 0.0 0.0 0.0
#+end_example
*** H3COH
#+begin_example
6
H3COH Mult: 1 symmetry: 18
C -0.0503 0.6685 0.0
H -1.0807 1.0417 0.0
H 0.465 1.0417 0.8924
H 0.465 1.0417 -0.8924
H 0.8544 -1.0677 0.0
O -0.0503 -0.7585 0.0
#+end_example
*** H3CSH
#+begin_example
6
H3CSH Mult: 1 symmetry: 26
C -0.85 -0.0344 -0.2
H 1.4219 0.5781 0.425
H -0.9406 0.8688 -0.8219
H -1.4219 -0.8688 -0.6469
H -1.2031 0.1656 0.8219
S 0.9 -0.5125 -0.1219
#+end_example
*** HCl
#+begin_example
2
HCl Mult: 1 symmetry: 18
Cl 0.0 0.0 0.0
H 0.0 0.0 1.2746
#+end_example
*** HCN
#+begin_example
3
HCN Mult: 1 symmetry: 14
C 0.0 0.0 0.0
H 0.0 0.0 1.064
N 0.0 0.0 -1.156
#+end_example
*** HCO
#+begin_example
3
HCO Mult: 2 symmetry: 15
C 0.0 0.0 0.0
H 1.08 0.0 0.0
O -0.5899 1.0427 0.0
#+end_example
*** HF
#+begin_example
2
HF Mult: 1 symmetry: 10
F 0.0 0.0 0.0
H 0.0 0.0 0.9168
#+end_example
*** HOCl
#+begin_example
3
HOCl Mult: 1 symmetry: 26
Cl 0.0362 -0.5927 0.0
H -0.9048 1.3042 0.0
O 0.0362 1.0964 0.0
#+end_example
*** H
#+begin_example
1
H Mult: 2 symmetry: 1
H 0.0 0.0 0.0
#+end_example
*** Li2
#+begin_example
2
Li2 Mult: 1 symmetry: 6
Li 0.0 0.0 0.0
Li 0.0 0.0 2.673
#+end_example
*** LiF
#+begin_example
2
LiF Mult: 1 symmetry: 12
F 0.0 0.0 0.0
Li 0.0 0.0 1.5639
#+end_example
*** LiH
#+begin_example
2
LiH Mult: 1 symmetry: 4
H 0.0 0.0 1.5949
Li 0.0 0.0 0.0
#+end_example
*** Li
#+begin_example
1
Li Mult: 2 symmetry: 3
Li 0.0 0.0 0.0
#+end_example
*** N2H4
#+begin_example
6
N2H4 Mult: 1 symmetry: 18
H -0.447 1.0031 0.7562
H 0.447 -1.0031 0.7562
H 0.9663 1.0031 0.0301
H -0.9663 -1.0031 0.0301
N 0.0 0.723 -0.1123
N 0.0 -0.723 -0.1123
#+end_example
*** N2
#+begin_example
2
N2 Mult: 1 symmetry: 14
N 0.0 0.0 0.5488
N 0.0 0.0 -0.5488
#+end_example
*** Na2
#+begin_example
2
Na2 Mult: 1 symmetry: 22
Na 0.0 0.0 0.0
Na 0.0 0.0 3.0789
#+end_example
*** NaCl
#+begin_example
2
NaCl Mult: 1 symmetry: 28
Cl 0.0 0.0 2.3608
Na 0.0 0.0 0.0
#+end_example
*** Na
#+begin_example
1
Na Mult: 2 symmetry: 11
Na 0.0 0.0 0.0
#+end_example
*** NH2
#+begin_example
3
NH2 Mult: 2 symmetry: 9
H 0.0 0.8036 0.6347
H 0.0 -0.8036 0.6347
N 0.0 0.0 0.0
#+end_example
*** NH3
#+begin_example
4
NH3 Mult: 1 symmetry: 10
H 0.0 -0.9377 -0.3816
H 0.8121 0.4689 -0.3816
H -0.8121 0.4689 -0.3816
N 0.0 0.0 0.0
#+end_example
*** NH
#+begin_example
2
NH Mult: 3 symmetry: 8
H 0.0 0.0 1.0362
N 0.0 0.0 0.0
#+end_example
*** NO
#+begin_example
2
NO Mult: 2 symmetry: 15
N 0.0 0.0 1.1508
O 0.0 0.0 0.0
#+end_example
*** N
#+begin_example
1
N Mult: 4 symmetry: 7
N 0.0 0.0 0.0
#+end_example
*** O2
#+begin_example
2
O2 Mult: 3 symmetry: 16
O 0.0 0.0 0.0
O 0.0 0.0 1.2075
#+end_example
*** OH
#+begin_example
2
OH Mult: 2 symmetry: 9
H 0.0 0.0 0.9697
O 0.0 0.0 0.0
#+end_example
*** O
#+begin_example
1
O Mult: 3 symmetry: 8
O 0.0 0.0 0.0
#+end_example
*** P2
#+begin_example
2
P2 Mult: 1 symmetry: 30
P 0.0 0.0 0.0
P 0.0 0.0 1.8934
#+end_example
*** PH2
#+begin_example
3
PH2 Mult: 2 symmetry: 17
H 0.0 1.0229 0.9964
H 0.0 -1.0229 0.9964
P 0.0 0.0 0.0
#+end_example
*** PH3
#+begin_example
4
PH3 Mult: 1 symmetry: 18
H 0.0 -1.1932 -0.7717
H 1.0333 0.5966 -0.7717
H -1.0333 0.5966 -0.7717
P 0.0 0.0 0.0
#+end_example
*** P
#+begin_example
1
P Mult: 4
P 0.0 0.0 0.0
#+end_example
*** S2
#+begin_example
2
S2 Mult: 3
S 0.0 0.0 0.0
S 0.0 0.0 1.8892
#+end_example
*** Si2H6
#+begin_example
8
Si2H6 Mult: 1
H 0.0 1.3865 1.6483
H -1.2008 -0.6933 1.6483
H 1.2008 -0.6933 1.6483
H 0.0 -1.3865 -1.6483
H -1.2008 0.6933 -1.6483
H 1.2008 0.6933 -1.6483
Si 0.0 0.0 1.16
Si 0.0 0.0 -1.16
#+end_example
*** Si2
#+begin_example
2
Si2 Mult: 3
Si 0.0 0.0 0.0
Si 0.0 0.0 2.246
#+end_example
*** SiH2_1A1
#+begin_example
3
SiH2_1A1 Mult: 1
H 0.0 0.0 -1.5141
H 0.0 1.5132 0.0528
Si 0.0 0.0 0.0
#+end_example
*** SiH2_3B1
#+begin_example
3
SiH2_3B1 Mult: 3
H 0.0 1.273174 -0.665412
H 0.0 -1.273174 -0.665412
Si 0.0 0.0 0.095059
#+end_example
*** SiH3
#+begin_example
4
SiH3 Mult: 2
H 0.0 1.3928 -0.382
H 1.2062 -0.6964 -0.382
H -1.2062 -0.6964 -0.382
Si 0.0 0.0 0.0819
#+end_example
*** SiH4
#+begin_example
5
SiH4 Mult: 1
H 0.8544 0.8544 0.8544
H -0.8544 -0.8544 0.8544
H -0.8544 0.8544 -0.8544
H 0.8544 -0.8544 -0.8544
Si 0.0 0.0 0.0
#+end_example
*** SiO
#+begin_example
2
SiO Mult: 1
O 0.0 0.0 1.5097
Si 0.0 0.0 0.0
#+end_example
*** Si
#+begin_example
1
Si Mult: 3
Si 0.0 0.0 0.0
#+end_example
*** SO2
#+begin_example
3
SO2 Mult: 1
O 0.0 1.2371 0.7215
O 0.0 -1.2371 0.7215
S 0.0 0.0 0.0
#+end_example
*** SO
#+begin_example
2
SO Mult: 3
O 0.0 0.0 1.4811
S 0.0 0.0 0.0
#+end_example
*** S
#+begin_example
1
S Mult: 3
S 0.0 0.0 0.0
#+end_example
#+begin_src shell :results output
for i in ~/G2/XYZ/*.xyz
do
printf "*** $(basename $i)\n#+begin_example\n$(cat $i)\n#+end_example\n\n"
done
#+end_src
** Basis sets
Taken from http://www.burkatzki.com/pseudos/index.2.html
*** VDZ-BFD
**** H
#+begin_example
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.170483 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
#+end_example
**** Li
#+begin_example
LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.103721 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.070391 1.000000
D 1
1 0.110720 1.000000
#+end_example
**** Be
#+begin_example
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.239392 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.222969 1.000000
D 1
1 0.217340 1.000000
#+end_example
**** C
#+begin_example
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.127852 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.149161 1.000000
D 1
1 0.561160 1.000000
#+end_example
**** N
#+begin_example
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.175123 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.223042 1.000000
D 1
1 0.832058 1.000000
#+end_example
**** O
#+begin_example
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.258551 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.267865 1.000000
D 1
1 1.232753 1.000000
#+end_example
**** F
#+begin_example
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.344569 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.364831 1.000000
D 1
1 1.722479 1.000000
#+end_example
**** Na
#+begin_example
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.865135 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.106025 1.000000
D 1
1 0.050790 1.000000
#+end_example
**** Si
#+begin_example
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.059803 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.081570 1.000000
D 1
1 0.283626 1.000000
#+end_example
**** P
#+begin_example
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.077260 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.113433 1.000000
D 1
1 0.390944 1.000000
#+end_example
**** S
#+begin_example
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.098454 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.128926 1.000000
D 1
1 0.514135 1.000000
#+end_example
**** Cl
#+begin_example
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.120667 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.168333 1.000000
D 1
1 0.651071 1.000000
#+end_example
*** VTZ-BFD
**** H
#+begin_example
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.170654 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.495357 1.000000
D 1
1 0.955745 1.000000
#+end_example
**** Li
#+begin_example
LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.026170 1.000000
S 1
1 0.132259 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.052959 1.000000
P 1
1 0.110075 1.000000
D 1
1 0.067795 1.000000
D 1
1 0.177140 1.000000
F 1
1 0.180758 1.000000
#+end_example
**** Be
#+begin_example
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.060913 1.000000
S 1
1 0.357735 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.728274 1.000000
P 1
1 0.165173 1.000000
D 1
1 0.113241 1.000000
D 1
1 0.305198 1.000000
F 1
1 0.272841 1.000000
#+end_example
**** C
#+begin_example
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.921552 1.000000
S 1
1 0.132800 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.126772 1.000000
P 1
1 0.376742 1.000000
D 1
1 0.329486 1.000000
D 1
1 1.141611 1.000000
F 1
1 0.773485 1.000000
#+end_example
**** N
#+begin_example
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 1.202183 1.000000
S 1
1 0.163243 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.170104 1.000000
P 1
1 0.517547 1.000000
D 1
1 0.483567 1.000000
D 1
1 1.712416 1.000000
F 1
1 1.093097 1.000000
#+end_example
**** O
#+begin_example
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 1.686633 1.000000
S 1
1 0.237997 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.184696 1.000000
P 1
1 0.600621 1.000000
D 1
1 0.669340 1.000000
D 1
1 2.404278 1.000000
F 1
1 1.423104 1.000000
#+end_example
**** F
#+begin_example
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 2.289795 1.000000
S 1
1 0.327712 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.243660 1.000000
P 1
1 0.804181 1.000000
D 1
1 0.900763 1.000000
D 1
1 3.297425 1.000000
F 1
1 1.859274 1.000000
#+end_example
**** Na
#+begin_example
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.067854 1.000000
S 1
1 0.550451 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.089406 1.000000
P 1
1 0.619273 1.000000
D 1
1 0.086920 1.000000
D 1
1 0.693014 1.000000
F 1
1 0.132402 1.000000
#+end_example
**** Si
#+begin_example
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.090113 1.000000
S 1
1 0.507467 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.056148 1.000000
P 1
1 0.146758 1.000000
D 1
1 0.170395 1.000000
D 1
1 0.539756 1.000000
F 1
1 0.352999 1.000000
#+end_example
**** P
#+begin_example
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.115288 1.000000
S 1
1 0.646066 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.076568 1.000000
P 1
1 0.200301 1.000000
D 1
1 0.234543 1.000000
D 1
1 0.753299 1.000000
F 1
1 0.468762 1.000000
#+end_example
**** S
#+begin_example
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.146642 1.000000
S 1
1 0.792025 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.088694 1.000000
P 1
1 0.247967 1.000000
D 1
1 0.292889 1.000000
D 1
1 0.950659 1.000000
F 1
1 0.573218 1.000000
#+end_example
**** Cl
#+begin_example
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.185613 1.000000
S 1
1 0.991560 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.112268 1.000000
P 1
1 0.309583 1.000000
D 1
1 0.352357 1.000000
D 1
1 1.128796 1.000000
F 1
1 0.731999 1.000000
#+end_example
*** VQZ-BFD
**** H
#+begin_example
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.120599 1.000000
S 1
1 0.404783 1.000000
S 1
1 0.715129 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.774536 1.000000
P 1
1 0.263038 1.000000
D 1
1 2.315883 1.000000
D 1
1 0.636656 1.000000
F 1
1 1.130819 1.000000
#+end_example
**** Li
#+begin_example
LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.024834 1.000000
S 1
1 0.109770 1.000000
S 1
1 0.519693 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.070662 1.000000
P 1
1 0.115823 1.000000
P 1
1 0.207505 1.000000
D 1
1 0.029817 1.000000
D 1
1 0.089353 1.000000
D 1
1 0.214990 1.000000
F 1
1 0.099930 1.000000
F 1
1 0.240323 1.000000
G 1
1 0.199570 1.000000
#+end_example
**** Be
#+begin_example
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.012287 1.000000
S 1
1 0.175341 1.000000
S 1
1 1.244398 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.317061 1.000000
P 1
1 1.585739 1.000000
P 1
1 0.108346 1.000000
D 1
1 0.125228 1.000000
D 1
1 0.801065 1.000000
D 1
1 0.301656 1.000000
F 1
1 0.153439 1.000000
F 1
1 0.377536 1.000000
G 1
1 0.338801 1.000000
#+end_example
**** C
#+begin_example
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.109576 1.000000
S 1
1 0.846879 1.000000
S 1
1 0.269659 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.105389 1.000000
P 1
1 0.313254 1.000000
P 1
1 0.804681 1.000000
D 1
1 0.240171 1.000000
D 1
1 0.684884 1.000000
D 1
1 2.013760 1.000000
F 1
1 0.457302 1.000000
F 1
1 1.324930 1.000000
G 1
1 1.034180 1.000000
#+end_example
**** N
#+begin_example
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.135764 1.000000
S 1
1 0.310826 1.000000
S 1
1 1.625001 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.140736 1.000000
P 1
1 0.413103 1.000000
P 1
1 1.020750 1.000000
D 1
1 0.346233 1.000000
D 1
1 1.009895 1.000000
D 1
1 3.028459 1.000000
F 1
1 0.691129 1.000000
F 1
1 2.024747 1.000000
G 1
1 1.357512 1.000000
#+end_example
**** O
#+begin_example
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.224380 1.000000
S 1
1 0.843157 1.000000
S 1
1 1.351771 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.148562 1.000000
P 1
1 0.452364 1.000000
P 1
1 1.106737 1.000000
D 1
1 0.455711 1.000000
D 1
1 1.344331 1.000000
D 1
1 4.008867 1.000000
F 1
1 0.876289 1.000000
F 1
1 2.763115 1.000000
G 1
1 1.759081 1.000000
#+end_example
**** F
#+begin_example
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.294345 1.000000
S 1
1 1.048013 1.000000
S 1
1 1.705653 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.205806 1.000000
P 1
1 0.647240 1.000000
P 1
1 1.650688 1.000000
D 1
1 0.587354 1.000000
D 1
1 1.724392 1.000000
D 1
1 4.998085 1.000000
F 1
1 1.178147 1.000000
F 1
1 3.694285 1.000000
G 1
1 2.406583 1.000000
#+end_example
**** Na
#+begin_example
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.064915 1.000000
S 1
1 1.134458 1.000000
S 1
1 0.771046 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.059662 1.000000
P 1
1 0.096714 1.000000
P 1
1 0.552976 1.000000
D 1
1 0.046917 1.000000
D 1
1 0.813868 1.000000
D 1
1 0.127780 1.000000
F 1
1 0.129992 1.000000
F 1
1 0.626429 1.000000
G 1
1 0.588778 1.000000
#+end_example
**** Si
#+begin_example
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.079900 1.000000
S 1
1 0.206024 1.000000
S 1
1 0.435017 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.054575 1.000000
P 1
1 0.599112 1.000000
P 1
1 0.134681 1.000000
D 1
1 0.133118 1.000000
D 1
1 0.350967 1.000000
D 1
1 1.063961 1.000000
F 1
1 0.211319 1.000000
F 1
1 0.535932 1.000000
G 1
1 0.465365 1.000000
#+end_example
**** P
#+begin_example
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.098851 1.000000
S 1
1 0.255593 1.000000
S 1
1 0.546057 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.074522 1.000000
P 1
1 0.764539 1.000000
P 1
1 0.182211 1.000000
D 1
1 0.186505 1.000000
D 1
1 0.502400 1.000000
D 1
1 1.576445 1.000000
F 1
1 0.280702 1.000000
F 1
1 0.719161 1.000000
G 1
1 0.599144 1.000000
#+end_example
**** S
#+begin_example
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.123759 1.000000
S 1
1 0.315587 1.000000
S 1
1 0.651905 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.078717 1.000000
P 1
1 0.202707 1.000000
P 1
1 0.301333 1.000000
D 1
1 0.215701 1.000000
D 1
1 0.560638 1.000000
D 1
1 1.588204 1.000000
F 1
1 0.356554 1.000000
F 1
1 0.961826 1.000000
G 1
1 0.694803 1.000000
#+end_example
**** Cl
#+begin_example
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.161594 1.000000
S 1
1 0.440111 1.000000
S 1
1 0.848928 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.111309 1.000000
P 1
1 1.286881 1.000000
P 1
1 0.289403 1.000000
D 1
1 0.253063 1.000000
D 1
1 0.642589 1.000000
D 1
1 1.654717 1.000000
F 1
1 0.448175 1.000000
F 1
1 1.189807 1.000000
G 1
1 0.848307 1.000000
#+end_example
** Pseudopotentials
Taken from http://www.burkatzki.com/pseudos/index.2.html
*** H
#+begin_example
H GEN 0 0
3
1.00000000 1 4.47692410
4.47692410 3 2.97636451
-4.32112340 2 3.01841596
#+end_example
*** Li
#+begin_example
Li GEN 2 1
3
1.00000000 1 5.41040609
5.41040609 3 2.70520138
-4.60151975 2 2.07005488
1
7.09172172 2 1.34319829
#+end_example
*** Be
#+begin_example
Be GEN 2 1
3
2.00000000 1 4.58686001
9.17372003 3 2.29371778
-8.12599146 2 2.10401964
1
14.90499810 2 2.71723988
#+end_example
*** C
#+begin_example
C GEN 2 1
3
4.00000000 1 8.35973821
33.43895285 3 4.48361888
-19.17537323 2 3.93831258
1
22.55164191 2 5.02991637
#+end_example
*** N
#+begin_example
N GEN 2 1
3
5.00000000 1 9.23501007
46.17505034 3 7.66830008
-30.18893534 2 7.34486070
1
31.69720409 2 6.99536540
#+end_example
*** O
#+begin_example
O GEN 2 1
3
6.00000000 1 9.29793903
55.78763416 3 8.86492204
-38.81978498 2 8.62925665
1
38.41914135 2 8.71924452
#+end_example
*** F
#+begin_example
F GEN 2 1
3
7.00000000 1 11.39210685
79.74474797 3 10.74911370
-49.45159098 2 10.45120693
1
50.25646328 2 11.30345826
#+end_example
*** Na
#+begin_example
Na GEN 10 2
3
1.00000000 1 5.35838717
5.35838717 3 3.67918975
-2.07764789 2 1.60507673
1
10.69640234 2 1.32389367
1
10.11238853 2 1.14052020
#+end_example
*** Si
#+begin_example
Si GEN 10 2
3
4.00000000 1 1.80721061
7.22884246 3 9.99633089
-13.06725590 2 2.50043232
1
21.20531613 2 2.26686403
1
15.43693603 2 2.11659661
#+end_example
*** P
#+begin_example
P GEN 10 2
3
5.00000000 1 2.02622810
10.13114051 3 9.95970113
-14.94375088 2 2.74841795
1
23.62479480 2 2.60470698
1
18.18547203 2 2.54957900
#+end_example
*** S
#+begin_example
S GEN 10 2
3
6.00000000 1 2.42178462
14.53070769 3 6.74148698
-17.52965289 2 3.06094751
1
25.99260928 2 2.94272173
1
18.93356489 2 2.84566981
#+end_example
*** Cl
#+begin_example
Cl GEN 10 2
3
7.00000000 1 2.41079533
16.87556731 3 5.29139158
-18.80917558 2 2.91105513
1
28.59107316 2 3.34528827
1
19.37583724 2 3.12408551
#+end_example
** Python functions to compute MAE, MSE adn RMSD
#+NAME: madformula
#+BEGIN_SRC python :var data=[1.] :exports none
n = len(data)
result = sum([abs(x) for x in data])/n
print(result)
return result
#+END_SRC
#+NAME: maderrformula
#+BEGIN_SRC python :var data=[1.] :exports none
from math import sqrt
n = len(data)
result = sqrt(sum([(x*x) for x in data])/n)
print(result)
return result
#+END_SRC
#+NAME: mudformula
#+BEGIN_SRC python :var data=[1.] :exports none
n = len(data)
result = sum(data)/n
print(result)
return result
#+END_SRC
#+RESULTS: mudformula
: 1.0
#+NAME: sdformula
#+BEGIN_SRC python :var data=[1.] :exports none
from math import sqrt
n = len(data)
average = sum(data)/n
if n >1 : n = n-1
variance = sum([(x - average)*(x - average) for x in data])/n
result = sqrt(variance)
print(result)
return result
#+END_SRC
#+RESULTS: sdformula
: 0.0
#+NAME: sderrformula
#+BEGIN_SRC python :var data=[1.] :var data_err=[0.1] :exports none
from math import sqrt
n = len(data)
average = sum(data)/n
if n >1 : n = n-1
variance_up = sum([(x+y - average)*(x+y - average) for (x,y) in zip(data,data_err)])/n
variance_dn = sum([(x-y - average)*(x-y - average) for (x,y) in zip(data,data_err)])/n
result = abs(sqrt(variance_up) - sqrt(variance_dn))
print(result)
return result
#+END_SRC
#+RESULTS: sderrformula
: 1.1102230246251565e-16
** VDZ
*** CCSD(T)
**** Table
#+NAME: dz-ccsdt
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.000525 | | | |
| C | -5.409242 | | | |
| Cl | -14.874294 | | | |
| F | -24.092526 | | | |
| H | -0.499045 | | | |
| Li | -0.195611 | | | |
| N | -9.760315 | | | |
| Na | -0.174227 | | | |
| O | -15.829829 | | | |
| P | -6.441709 | | | |
| S | -10.063896 | | | |
| Si | -3.747375 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.553504 | 0.053934 | 0.079400 | -15.979980 |
| C2H2 | -12.404798 | 0.588225 | 0.642400 | -33.995396 |
| C2H4 | -13.652947 | 0.838283 | 0.899000 | -38.100407 |
| C2H6 | -14.882446 | 1.069692 | 1.136900 | -42.173979 |
| CH | -6.030335 | 0.122048 | 0.133900 | -7.437258 |
| CH2_1A1 | -6.673470 | 0.266138 | 0.288900 | -14.283148 |
| CH2_3B1 | -6.693049 | 0.285717 | 0.304100 | -11.535254 |
| CH3 | -7.368024 | 0.461647 | 0.490800 | -18.293738 |
| CH3Cl | -22.364720 | 0.584048 | 0.631000 | -29.462716 |
| CH4 | -8.039741 | 0.634319 | 0.670300 | -22.578590 |
| CN | -15.416198 | 0.246642 | 0.288800 | -26.454701 |
| CO | -21.619072 | 0.380002 | 0.413700 | -21.146121 |
| CO2 | -37.626356 | 0.557457 | 0.621400 | -40.124644 |
| CS | -15.713978 | 0.240840 | 0.274000 | -20.808005 |
| Cl2 | -29.811893 | 0.063305 | 0.094000 | -19.261488 |
| ClF | -39.032802 | 0.065982 | 0.100100 | -21.409434 |
| ClO | -30.768878 | 0.064755 | 0.104700 | -25.065634 |
| F2 | -48.218609 | 0.033557 | 0.062200 | -17.973728 |
| H2CO | -22.786343 | 0.549183 | 0.596700 | -29.817652 |
| H2O | -17.163976 | 0.336057 | 0.371900 | -22.492118 |
| H2O2 | -33.026612 | 0.368864 | 0.429400 | -37.986866 |
| H2S | -11.327615 | 0.265628 | 0.292000 | -16.548623 |
| H3COH | -23.990033 | 0.754781 | 0.818700 | -40.109587 |
| H3CSH | -18.166535 | 0.697217 | 0.757000 | -37.514699 |
| HCN | -16.115311 | 0.446710 | 0.496900 | -31.494849 |
| HCO | -22.141199 | 0.403084 | 0.444700 | -26.114492 |
| HCl | -15.530195 | 0.156855 | 0.171000 | -8.875933 |
| HF | -24.793702 | 0.202131 | 0.226100 | -15.040593 |
| HOCl | -31.422422 | 0.219254 | 0.264700 | -28.517956 |
| Li2 | -0.429057 | 0.037834 | 0.038900 | -0.668695 |
| LiF | -24.482639 | 0.194502 | 0.222000 | -17.255080 |
| LiH | -0.779499 | 0.084842 | 0.092430 | -4.761288 |
| N2 | -19.833528 | 0.312898 | 0.364600 | -32.443585 |
| N2H4 | -22.127370 | 0.610560 | 0.699600 | -55.873786 |
| NH | -10.374527 | 0.115167 | 0.133500 | -11.504213 |
| NH2 | -11.016404 | 0.257998 | 0.290400 | -20.332426 |
| NH3 | -11.685797 | 0.428347 | 0.475500 | -29.589211 |
| NO | -25.791744 | 0.201600 | 0.244500 | -26.919908 |
| Na2 | -0.381541 | 0.033088 | 0.026800 | 3.945542 |
| NaCl | -15.184335 | 0.135814 | 0.157400 | -13.545436 |
| O2 | -31.814603 | 0.154945 | 0.192400 | -23.503111 |
| OH | -16.480633 | 0.151759 | 0.170200 | -11.571802 |
| P2 | -13.021089 | 0.137672 | 0.186000 | -30.326571 |
| PH2 | -7.657150 | 0.217351 | 0.244000 | -16.722476 |
| PH3 | -8.285253 | 0.346409 | 0.389000 | -26.726509 |
| S2 | -20.254169 | 0.126376 | 0.164000 | -23.609301 |
| SO | -26.046383 | 0.152658 | 0.200700 | -30.147059 |
| SO2 | -42.025286 | 0.301732 | 0.414400 | -70.700256 |
| Si2 | -7.590140 | 0.095390 | 0.121000 | -16.070463 |
| Si2H6 | -11.269121 | 0.780099 | 0.849000 | -43.236122 |
| SiH2_1A1 | -4.967724 | 0.222259 | 0.243000 | -13.015374 |
| SiH2_3B1 | -4.938176 | 0.192711 | 0.210000 | -10.849330 |
| SiH3 | -5.577455 | 0.332944 | 0.363000 | -18.860405 |
| SiH4 | -6.222332 | 0.478776 | 0.515000 | -22.730902 |
| SiO | -19.836053 | 0.258849 | 0.306700 | -30.026860 |
|---------+------------+----------+----------+------------|
| | | 24.10 | -23.96 | 13.03 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
**** MAD = 24.10
*** DFT
**** PBE
***** Table
#+NAME: dz-pbe
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.993247 | | | |
| C | -5.417931 | | | |
| Cl | -14.942111 | | | |
| F | -24.188803 | | | |
| H | -0.497466 | | | |
| Li | -0.200657 | | | |
| N | -9.785099 | | | |
| Na | -0.179448 | | | |
| O | -15.896735 | | | |
| P | -6.463474 | | | |
| S | -10.111396 | | | |
| Si | -3.764725 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.561314 | 0.070600 | 0.079400 | -5.522139 |
| C2H2 | -12.471750 | 0.640955 | 0.642400 | -0.906510 |
| C2H4 | -13.725004 | 0.899276 | 0.899000 | 0.173384 |
| C2H6 | -14.956934 | 1.136273 | 1.136900 | -0.393184 |
| CH | -6.049219 | 0.133822 | 0.133900 | -0.049116 |
| CH2_1A1 | -6.693746 | 0.280882 | 0.288900 | -5.031326 |
| CH2_3B1 | -6.725160 | 0.312297 | 0.304100 | 5.143465 |
| CH3 | -7.403645 | 0.493315 | 0.490800 | 1.578365 |
| CH3Cl | -22.481075 | 0.628633 | 0.631000 | -1.485142 |
| CH4 | -8.075706 | 0.667910 | 0.670300 | -1.499859 |
| CN | -15.499625 | 0.296596 | 0.288800 | 4.891804 |
| CO | -21.720791 | 0.406126 | 0.413700 | -4.752941 |
| CO2 | -37.836708 | 0.625309 | 0.621400 | 2.452746 |
| CS | -15.798388 | 0.269061 | 0.274000 | -3.099051 |
| Cl2 | -29.973609 | 0.089386 | 0.094000 | -2.895432 |
| ClF | -39.225356 | 0.094442 | 0.100100 | -3.550567 |
| ClO | -30.943200 | 0.104354 | 0.104700 | -0.217225 |
| F2 | -48.441579 | 0.063973 | 0.062200 | 1.112590 |
| H2CO | -22.906450 | 0.596851 | 0.596700 | 0.094987 |
| H2O | -17.246569 | 0.354901 | 0.371900 | -10.667006 |
| H2O2 | -33.201882 | 0.413480 | 0.429400 | -9.989827 |
| H2S | -11.389498 | 0.283169 | 0.292000 | -5.541528 |
| H3COH | -24.113873 | 0.809342 | 0.818700 | -5.872374 |
| H3CSH | -18.268976 | 0.749784 | 0.757000 | -4.528211 |
| HCN | -16.198534 | 0.498038 | 0.496900 | 0.713833 |
| HCO | -22.262019 | 0.449887 | 0.444700 | 3.254932 |
| HCl | -15.604804 | 0.165226 | 0.171000 | -3.623105 |
| HF | -24.897525 | 0.211255 | 0.226100 | -9.315258 |
| HOCl | -31.590694 | 0.254381 | 0.264700 | -6.475113 |
| Li2 | -0.428519 | 0.027204 | 0.038900 | -7.339044 |
| LiF | -24.593998 | 0.204537 | 0.222000 | -10.958023 |
| LiH | -0.782770 | 0.084646 | 0.092430 | -4.884499 |
| N2 | -19.930500 | 0.360302 | 0.364600 | -2.697095 |
| N2H4 | -22.248305 | 0.688242 | 0.699600 | -7.127549 |
| NH | -10.420288 | 0.137723 | 0.133500 | 2.649862 |
| NH2 | -11.071521 | 0.291489 | 0.290400 | 0.683363 |
| NH3 | -11.743856 | 0.466358 | 0.475500 | -5.736732 |
More data
2020-06-12 00:57:41 +02:00
| NO | -25.930965 | 0.249132 | 0.244500 | 2.906368 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.388094 | 0.029199 | 0.026800 | 1.505153 |
| NaCl | -15.269819 | 0.148259 | 0.157400 | -5.735881 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.995301 | 0.201832 | 0.192400 | 5.918906 |
| OH | -16.559378 | 0.165177 | 0.170200 | -3.152207 |
| P2 | -13.108144 | 0.181196 | 0.186000 | -3.014399 |
| PH2 | -7.701329 | 0.242923 | 0.244000 | -0.676083 |
| PH3 | -8.331783 | 0.375910 | 0.389000 | -8.214205 |
| S2 | -20.389615 | 0.166824 | 0.164000 | 1.771909 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.202316 | 0.194186 | 0.200700 | -4.087746 |
| SO2 | -42.278179 | 0.373314 | 0.414400 | -25.781815 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.652895 | 0.123445 | 0.121000 | 1.533993 |
| Si2H6 | -11.328456 | 0.814207 | 0.849000 | -21.832665 |
| SiH2_1A1 | -4.991833 | 0.232175 | 0.243000 | -6.792524 |
| SiH2_3B1 | -4.967646 | 0.207988 | 0.210000 | -1.262584 |
| SiH3 | -5.606754 | 0.349629 | 0.363000 | -8.390186 |
| SiH4 | -6.248524 | 0.493933 | 0.515000 | -13.219613 |
| SiO | -19.946833 | 0.285373 | 0.306700 | -13.382961 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 5.02 | -3.70 | 6.04 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 5.02
**** BLYP
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-blyp
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.988064 | | | |
| C | -5.410195 | | | |
| Cl | -14.916694 | | | |
| F | -24.189925 | | | |
| H | -0.495150 | | | |
| Li | -0.196349 | | | |
| N | -9.770509 | | | |
| Na | -0.175409 | | | |
| O | -15.891656 | | | |
| P | -6.435546 | | | |
| S | -10.085757 | | | |
| Si | -3.745381 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.556618 | 0.073404 | 0.079400 | -3.762589 |
| C2H2 | -12.424888 | 0.614199 | 0.642400 | -17.696462 |
| C2H4 | -13.670672 | 0.869683 | 0.899000 | -18.396908 |
| C2H6 | -14.894114 | 1.102825 | 1.136900 | -21.382711 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.039336 | 0.133992 | 0.133900 | 0.057494 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.680512 | 0.280018 | 0.288900 | -5.573735 |
| CH2_3B1 | -6.700676 | 0.300181 | 0.304100 | -2.459253 |
| CH3 | -7.378027 | 0.482382 | 0.490800 | -5.282205 |
| CH3Cl | -22.418187 | 0.605849 | 0.631000 | -15.782783 |
| CH4 | -8.046184 | 0.655389 | 0.670300 | -9.356578 |
| CN | -15.461499 | 0.280795 | 0.288800 | -5.022934 |
| CO | -21.691791 | 0.389940 | 0.413700 | -14.909668 |
| CO2 | -37.783235 | 0.589728 | 0.621400 | -19.874348 |
| CS | -15.750022 | 0.254070 | 0.274000 | -12.506389 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.911351 | 0.077964 | 0.094000 | -10.062795 |
| ClF | -39.192330 | 0.085712 | 0.100100 | -9.028879 |
| ClO | -30.902002 | 0.093652 | 0.104700 | -6.932904 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.439704 | 0.059855 | 0.062200 | -1.471341 |
| H2CO | -22.868751 | 0.576600 | 0.596700 | -12.612673 |
| H2O | -17.230950 | 0.348993 | 0.371900 | -14.374084 |
| H2O2 | -33.174732 | 0.401119 | 0.429400 | -17.746395 |
| H2S | -11.356030 | 0.279973 | 0.292000 | -7.547210 |
| H3COH | -24.068207 | 0.785756 | 0.818700 | -20.672837 |
| H3CSH | -18.202429 | 0.725877 | 0.757000 | -19.530185 |
| HCN | -16.157678 | 0.481825 | 0.496900 | -9.459961 |
| HCO | -22.227978 | 0.430977 | 0.444700 | -8.611273 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.573480 | 0.161636 | 0.171000 | -5.876015 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.892357 | 0.207283 | 0.226100 | -11.808019 |
| HOCl | -31.545554 | 0.242054 | 0.264700 | -14.210349 |
| Li2 | -0.422799 | 0.030101 | 0.038900 | -5.521584 |
| LiF | -24.592187 | 0.205913 | 0.222000 | -10.094817 |
| LiH | -0.785101 | 0.093602 | 0.092430 | 0.735479 |
| N2 | -19.893203 | 0.352186 | 0.364600 | -7.790038 |
| N2H4 | -22.195729 | 0.674112 | 0.699600 | -15.994195 |
| NH | -10.404192 | 0.138533 | 0.133500 | 3.158563 |
| NH2 | -11.051687 | 0.290878 | 0.290400 | 0.300194 |
| NH3 | -11.718246 | 0.462287 | 0.475500 | -8.291101 |
| NO | -25.900491 | 0.238326 | 0.244500 | -3.874276 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.382275 | 0.031458 | 0.026800 | 2.922856 |
| NaCl | -15.239428 | 0.147326 | 0.157400 | -6.321734 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.970426 | 0.187114 | 0.192400 | -3.317107 |
| OH | -16.550158 | 0.163352 | 0.170200 | -4.296993 |
| P2 | -13.050474 | 0.179383 | 0.186000 | -4.152363 |
| PH2 | -7.672579 | 0.246733 | 0.244000 | 1.715282 |
| PH3 | -8.300701 | 0.379706 | 0.389000 | -5.832266 |
| S2 | -20.325400 | 0.153885 | 0.164000 | -6.346952 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.160130 | 0.182716 | 0.200700 | -11.284931 |
| SO2 | -42.216285 | 0.347216 | 0.414400 | -42.158747 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.606253 | 0.115492 | 0.121000 | -3.456402 |
| Si2H6 | -11.277898 | 0.816237 | 0.849000 | -20.558971 |
| SiH2_1A1 | -4.974313 | 0.238632 | 0.243000 | -2.740794 |
| SiH2_3B1 | -4.942689 | 0.207008 | 0.210000 | -1.877254 |
| SiH3 | -5.584612 | 0.353781 | 0.363000 | -5.784830 |
| SiH4 | -6.227515 | 0.501534 | 0.515000 | -8.449969 |
| SiO | -19.919708 | 0.282671 | 0.306700 | -15.078155 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 9.53 | -9.21 | 7.91 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 9.53
**** PBE0
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-pbe0
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.994318 | | | |
| C | -5.421146 | | | |
| Cl | -14.948397 | | | |
| F | -24.189146 | | | |
| H | -0.499431 | | | |
| Li | -0.200948 | | | |
| N | -9.790708 | | | |
| Na | -0.179543 | | | |
| O | -15.897980 | | | |
| P | -6.467798 | | | |
| S | -10.116079 | | | |
| Si | -3.766144 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.563416 | 0.069667 | 0.079400 | -6.107710 |
| C2H2 | -12.469009 | 0.627855 | 0.642400 | -9.126831 |
| C2H4 | -13.729397 | 0.889383 | 0.899000 | -6.034906 |
| C2H6 | -14.969664 | 1.130787 | 1.136900 | -3.835669 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.051735 | 0.131158 | 0.133900 | -1.720354 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.697562 | 0.277555 | 0.288900 | -7.119041 |
| CH2_3B1 | -6.730766 | 0.310759 | 0.304100 | 4.178584 |
| CH3 | -7.410762 | 0.491324 | 0.490800 | 0.328793 |
| CH3Cl | -22.489249 | 0.621414 | 0.631000 | -6.015040 |
| CH4 | -8.084052 | 0.665184 | 0.670300 | -3.210638 |
| CN | -15.481772 | 0.269918 | 0.288800 | -11.848704 |
| CO | -21.707474 | 0.388349 | 0.413700 | -15.908271 |
| CO2 | -37.808272 | 0.591167 | 0.621400 | -18.971563 |
| CS | -15.789677 | 0.252453 | 0.274000 | -13.521048 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.976361 | 0.079568 | 0.094000 | -9.056149 |
| ClF | -39.215130 | 0.077587 | 0.100100 | -14.126921 |
| ClO | -30.930958 | 0.084582 | 0.104700 | -12.624402 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.413376 | 0.035084 | 0.062200 | -17.015433 |
| H2CO | -22.896206 | 0.578219 | 0.596700 | -11.597073 |
| H2O | -17.243034 | 0.346193 | 0.371900 | -16.131389 |
| H2O2 | -33.181595 | 0.386774 | 0.429400 | -26.748059 |
| H2S | -11.394289 | 0.279349 | 0.292000 | -7.938658 |
| H3COH | -24.112980 | 0.796131 | 0.818700 | -14.162344 |
| H3CSH | -18.277123 | 0.742176 | 0.757000 | -9.302473 |
| HCN | -16.188403 | 0.477119 | 0.496900 | -12.412831 |
| HCO | -22.247789 | 0.429232 | 0.444700 | -9.706149 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.610641 | 0.162814 | 0.171000 | -5.136966 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.893575 | 0.204998 | 0.226100 | -13.241447 |
| HOCl | -31.582495 | 0.236687 | 0.264700 | -17.578181 |
| Li2 | -0.429515 | 0.027619 | 0.038900 | -7.079069 |
| LiF | -24.584862 | 0.194768 | 0.222000 | -17.088359 |
| LiH | -0.783495 | 0.083116 | 0.092430 | -5.844810 |
| N2 | -19.915794 | 0.334378 | 0.364600 | -18.964545 |
| N2H4 | -22.245726 | 0.666587 | 0.699600 | -20.715792 |
| NH | -10.422715 | 0.132576 | 0.133500 | -0.579621 |
| NH2 | -11.073067 | 0.283498 | 0.290400 | -4.331116 |
| NH3 | -11.745934 | 0.456934 | 0.475500 | -11.650536 |
| NO | -25.910568 | 0.221880 | 0.244500 | -14.194094 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.388297 | 0.029211 | 0.026800 | 1.512975 |
| NaCl | -15.275186 | 0.147246 | 0.157400 | -6.371465 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.969016 | 0.173056 | 0.192400 | -12.138469 |
| OH | -16.557417 | 0.160007 | 0.170200 | -6.396441 |
| P2 | -13.099744 | 0.164149 | 0.186000 | -13.711721 |
| PH2 | -7.705875 | 0.239216 | 0.244000 | -3.002098 |
| PH3 | -8.337411 | 0.371321 | 0.389000 | -11.093813 |
| S2 | -20.385501 | 0.153343 | 0.164000 | -6.687206 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.187489 | 0.173431 | 0.200700 | -17.111743 |
| SO2 | -42.244171 | 0.332133 | 0.414400 | -51.623428 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.648771 | 0.116482 | 0.121000 | -2.835333 |
| Si2H6 | -11.344420 | 0.815547 | 0.849000 | -20.992322 |
| SiH2_1A1 | -4.995147 | 0.230141 | 0.243000 | -8.069434 |
| SiH2_3B1 | -4.972367 | 0.207361 | 0.210000 | -1.655782 |
| SiH3 | -5.614139 | 0.349702 | 0.363000 | -8.344468 |
| SiH4 | -6.258532 | 0.494664 | 0.515000 | -12.760999 |
| SiO | -19.928931 | 0.264807 | 0.306700 | -26.288172 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 11.20 | -10.98 | 8.68 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 11.20
**** B3LYP
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-b3lyp
updated data
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.998136 | | | |
| C | -5.431412 | | | |
| Cl | -14.958096 | | | |
| F | -24.222499 | | | |
| H | -0.500253 | | | |
| Li | -0.200391 | | | |
| N | -9.799156 | | | |
| Na | -0.179112 | | | |
| O | -15.920208 | | | |
| P | -6.464518 | | | |
| S | -10.120165 | | | |
| Si | -3.766224 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.571692 | 0.073303 | 0.079400 | -3.825922 |
| C2H2 | -12.477544 | 0.614215 | 0.642400 | -17.686218 |
| C2H4 | -13.739894 | 0.876060 | 0.899000 | -14.395056 |
| C2H6 | -14.980872 | 1.116533 | 1.136900 | -12.780420 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.065520 | 0.133856 | 0.133900 | -0.027889 |
updated data
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.714134 | 0.282217 | 0.288900 | -4.193516 |
| CH2_3B1 | -6.735275 | 0.303358 | 0.304100 | -0.465871 |
| CH3 | -7.419748 | 0.487578 | 0.490800 | -2.021549 |
| CH3Cl | -22.501275 | 0.611009 | 0.631000 | -12.544429 |
| CH4 | -8.095463 | 0.663040 | 0.670300 | -4.555422 |
| CN | -15.494947 | 0.264379 | 0.288800 | -15.324218 |
| CO | -21.734424 | 0.382804 | 0.413700 | -19.387516 |
| CO2 | -37.847080 | 0.575252 | 0.621400 | -28.958440 |
| CS | -15.797931 | 0.246354 | 0.274000 | -17.348432 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.990079 | 0.073886 | 0.094000 | -12.621473 |
| ClF | -39.257406 | 0.076811 | 0.100100 | -14.613891 |
| ClO | -30.960845 | 0.082540 | 0.104700 | -13.905499 |
updated data
2020-06-08 01:23:18 +02:00
| F2 | -48.486531 | 0.041533 | 0.062200 | -12.968601 |
| H2CO | -22.924738 | 0.572612 | 0.596700 | -15.115297 |
| H2O | -17.269507 | 0.348793 | 0.371900 | -14.499605 |
| H2O2 | -33.231658 | 0.390736 | 0.429400 | -24.261910 |
| H2S | -11.402655 | 0.281985 | 0.292000 | -6.284520 |
| H3COH | -24.142533 | 0.789903 | 0.818700 | -18.070330 |
| H3CSH | -18.285654 | 0.733067 | 0.757000 | -15.018499 |
| HCN | -16.204026 | 0.473206 | 0.496900 | -14.868506 |
| HCO | -22.274671 | 0.422798 | 0.444700 | -13.743833 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.620958 | 0.162609 | 0.171000 | -5.265529 |
updated data
2020-06-08 01:23:18 +02:00
| HF | -24.929058 | 0.206307 | 0.226100 | -12.420602 |
| HOCl | -31.613929 | 0.235372 | 0.264700 | -18.403511 |
| Li2 | -0.432168 | 0.031385 | 0.038900 | -4.716027 |
| LiF | -24.624234 | 0.201344 | 0.222000 | -12.962157 |
| LiH | -0.794310 | 0.093666 | 0.092430 | 0.775841 |
| N2 | -19.935745 | 0.337433 | 0.364600 | -17.047592 |
| N2H4 | -22.269483 | 0.670161 | 0.699600 | -18.473055 |
| NH | -10.435276 | 0.135868 | 0.133500 | 1.485985 |
| NH2 | -11.088339 | 0.288679 | 0.290400 | -1.080166 |
| NH3 | -11.762250 | 0.462337 | 0.475500 | -8.259916 |
| NO | -25.941999 | 0.222635 | 0.244500 | -13.720627 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.390663 | 0.032439 | 0.026800 | 3.538531 |
| NaCl | -15.286310 | 0.149102 | 0.157400 | -5.207230 |
updated data
2020-06-08 01:23:18 +02:00
| O2 | -32.011133 | 0.170717 | 0.192400 | -13.606397 |
| OH | -16.582737 | 0.162277 | 0.170200 | -4.971952 |
| P2 | -13.098680 | 0.169644 | 0.186000 | -10.263348 |
| PH2 | -7.712417 | 0.247394 | 0.244000 | 2.129876 |
| PH3 | -8.347350 | 0.382075 | 0.389000 | -4.345558 |
| S2 | -20.387748 | 0.147418 | 0.164000 | -10.405389 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.211855 | 0.171481 | 0.200700 | -18.335010 |
| SO2 | -42.286626 | 0.326044 | 0.414400 | -55.444250 |
updated data
2020-06-08 01:23:18 +02:00
| Si2 | -7.645154 | 0.112706 | 0.121000 | -5.204294 |
| Si2H6 | -11.364090 | 0.830127 | 0.849000 | -11.842896 |
| SiH2_1A1 | -5.007363 | 0.240635 | 0.243000 | -1.484352 |
| SiH2_3B1 | -4.976415 | 0.209686 | 0.210000 | -0.196828 |
| SiH3 | -5.625722 | 0.358740 | 0.363000 | -2.673003 |
| SiH4 | -6.276243 | 0.509010 | 0.515000 | -3.759095 |
| SiO | -19.957807 | 0.271375 | 0.306700 | -22.166550 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 11.27 | -10.98 | 9.59 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 11.27
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=0$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+------|
| Be | -0.993248 | | | | 7 |
add missing figures
2020-07-23 02:16:31 +02:00
| C | -5.415027 | | | | 22 |
| Cl | -14.939960 | | | | 15 |
| F | -24.186522 | | | | 15 |
| H | -0.497463 | | | | 1 |
| Li | -0.200622 | | | | 1 |
| N | -9.781515 | | | | 15 |
| Na | -0.179437 | | | | 1 |
| O | -15.892659 | | | | 30 |
| P | -6.462474 | | | | 12 |
| S | -10.108694 | | | | 19 |
| Si | -3.762593 | | | | 21 |
R scripts and data
2020-07-13 02:23:59 +02:00
|---------+------------+----------+----------+------------+------|
add missing figures
2020-07-23 02:16:31 +02:00
| BeH | -1.558664 | 0.067953 | 0.079400 | -7.183403 | 15 |
| C2H2 | -12.471515 | 0.646535 | 0.642400 | 2.594724 | 23 |
| C2H4 | -13.724919 | 0.905013 | 0.899000 | 3.773372 | 47 |
| C2H6 | -14.956874 | 1.142042 | 1.136900 | 3.226464 | 95 |
| CH | -6.046757 | 0.134267 | 0.133900 | 0.230129 | 16 |
| CH2_1A1 | -6.693162 | 0.283209 | 0.288900 | -3.571043 | 11 |
| CH2_3B1 | -6.718171 | 0.308218 | 0.304100 | 2.583914 | 35 |
| CH3 | -7.400803 | 0.493387 | 0.490800 | 1.623267 | 34 |
| CH3Cl | -22.480882 | 0.633506 | 0.631000 | 1.572723 | 95 |
| CH4 | -8.075889 | 0.671010 | 0.670300 | 0.445691 | 47 |
| CN | -15.495478 | 0.298936 | 0.288800 | 6.360200 | 80 |
| CO | -21.720728 | 0.413042 | 0.413700 | -0.413200 | 47 |
| CO2 | -37.836668 | 0.636322 | 0.621400 | 9.363959 | 99 |
| CS | -15.798359 | 0.274638 | 0.274000 | 0.400572 | 47 |
| Cl2 | -29.973613 | 0.093693 | 0.094000 | -0.192680 | 47 |
| ClF | -39.225326 | 0.098844 | 0.100100 | -0.788330 | 95 |
| ClO | -30.939687 | 0.107068 | 0.104700 | 1.485702 | 139 |
| F2 | -48.441566 | 0.068522 | 0.062200 | 3.967041 | 23 |
| H2CO | -22.906390 | 0.603778 | 0.596700 | 4.441495 | 95 |
| H2O | -17.246557 | 0.358972 | 0.371900 | -8.112291 | 23 |
| H2O2 | -33.201845 | 0.421601 | 0.429400 | -4.894030 | 95 |
| H2S | -11.389511 | 0.285891 | 0.292000 | -3.833390 | 23 |
| H3COH | -24.114466 | 0.816928 | 0.818700 | -1.111846 | 191 |
| H3CSH | -18.268034 | 0.754461 | 0.757000 | -1.593168 | 191 |
| HCN | -16.198138 | 0.504133 | 0.496900 | 4.538815 | 23 |
| HCO | -22.259446 | 0.454297 | 0.444700 | 6.022308 | 75 |
| HCl | -15.604297 | 0.166874 | 0.171000 | -2.589052 | 5 |
| HF | -24.897651 | 0.213666 | 0.226100 | -7.802434 | 23 |
| HOCl | -31.590525 | 0.260443 | 0.264700 | -2.671322 | 95 |
| Li2 | -0.428509 | 0.027266 | 0.038900 | -7.300224 | 5 |
| LiF | -24.593060 | 0.205916 | 0.222000 | -10.092758 | 11 |
| LiH | -0.782437 | 0.084353 | 0.092430 | -5.068356 | 5 |
| N2 | -19.930424 | 0.367394 | 0.364600 | 1.753156 | 23 |
| N2H4 | -22.248700 | 0.695818 | 0.699600 | -2.372950 | 191 |
| NH | -10.415491 | 0.136513 | 0.133500 | 1.890457 | 45 |
| NH2 | -11.068639 | 0.292198 | 0.290400 | 1.128279 | 35 |
| NH3 | -11.744005 | 0.470101 | 0.475500 | -3.387745 | 23 |
| NO | -25.928806 | 0.254632 | 0.244500 | 6.357683 | 35 |
| Na2 | -0.388056 | 0.029181 | 0.026800 | 1.494119 | 5 |
| NaCl | -15.268927 | 0.149530 | 0.157400 | -4.938570 | 5 |
| O2 | -31.991110 | 0.205792 | 0.192400 | 8.403459 | 91 |
| OH | -16.556950 | 0.166828 | 0.170200 | -2.116121 | 35 |
| P2 | -13.107745 | 0.182797 | 0.186000 | -2.009646 | 11 |
| PH2 | -7.698555 | 0.241155 | 0.244000 | -1.785277 | 35 |
| PH3 | -8.331759 | 0.376896 | 0.389000 | -7.595484 | 47 |
| S2 | -20.387830 | 0.170442 | 0.164000 | 4.042575 | 39 |
| SO | -26.199505 | 0.198152 | 0.200700 | -1.598897 | 89 |
| SO2 | -42.278140 | 0.384129 | 0.414400 | -18.995528 | 192 |
| Si2 | -7.647965 | 0.122779 | 0.121000 | 1.116624 | 48 |
| Si2H6 | -11.327554 | 0.817591 | 0.849000 | -19.709209 | 95 |
| SiH2_1A1 | -4.991589 | 0.234071 | 0.243000 | -5.603195 | 23 |
| SiH2_3B1 | -4.962884 | 0.205365 | 0.210000 | -2.908299 | 41 |
| SiH3 | -5.603916 | 0.348935 | 0.363000 | -8.826063 | 67 |
| SiH4 | -6.249339 | 0.496894 | 0.515000 | -11.361548 | 95 |
| SiO | -19.946413 | 0.291161 | 0.306700 | -9.750901 | 23 |
R scripts and data
2020-07-13 02:23:59 +02:00
|---------+------------+----------+----------+------------+------|
add missing figures
2020-07-23 02:16:31 +02:00
| | | 4.53 | -1.66 | 5.91 | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
add missing figures
2020-07-23 02:16:31 +02:00
***** MAD = 4.53
updated data
2020-06-08 01:23:18 +02:00
**** QMC with Jastrow
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-0.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | Delta E | | | Reference | Error | | Ndet |
| | Hartree | Hartree | | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
add missing figures
2020-07-23 02:16:31 +02:00
| Be | -0.998148 | 0.000092 | 0.000000 | 0.000130 | | | | 7 |
| C | -5.416660 | 0.000115 | 0.000000 | 0.000162 | | | | 22 |
| Cl | -14.941027 | 0.000238 | 0.000000 | 0.000337 | | | | 15 |
| F | -24.188696 | 0.000307 | 0.000000 | 0.000434 | | | | 15 |
| H | -0.500031 | 0.000018 | 0.000000 | 0.000026 | | | | 1 |
| Li | -0.196316 | 0.000015 | 0.000000 | 0.000021 | | | | 1 |
| N | -9.788967 | 0.000036 | 0.000000 | 0.000050 | | | | 15 |
| Na | -0.182137 | 0.000024 | 0.000000 | 0.000035 | | | | 1 |
| O | -15.892761 | 0.000165 | 0.000000 | 0.000234 | | | | 30 |
| P | -6.462282 | 0.000147 | 0.000000 | 0.000208 | | | | 12 |
| S | -10.108631 | 0.000180 | 0.000000 | 0.000254 | | | | 19 |
| Si | -3.758637 | 0.000127 | 0.000000 | 0.000179 | | | | 21 |
R scripts and data
2020-07-13 02:23:59 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
add missing figures
2020-07-23 02:16:31 +02:00
| BeH | -1.577615 | 0.000141 | 0.079436 | 0.000169 | 0.079400 | 0.022764 | 0.105989 | 15 |
| C2H2 | -12.484315 | 0.000151 | 0.650934 | 0.000277 | 0.642400 | 5.355209 | 0.173910 | 23 |
| C2H4 | -13.739259 | 0.000229 | 0.905816 | 0.000332 | 0.899000 | 4.277377 | 0.208402 | 47 |
| C2H6 | -14.981071 | 0.000333 | 1.147568 | 0.000419 | 1.136900 | 6.694192 | 0.262996 | 95 |
| CH | -6.049268 | 0.000196 | 0.132578 | 0.000228 | 0.133900 | -0.829728 | 0.142843 | 16 |
| CH2_1A1 | -6.703492 | 0.000238 | 0.286770 | 0.000266 | 0.288900 | -1.336311 | 0.167125 | 11 |
| CH2_3B1 | -6.724996 | 0.000269 | 0.308275 | 0.000295 | 0.304100 | 2.619917 | 0.185176 | 35 |
| CH3 | -7.412882 | 0.000292 | 0.496130 | 0.000318 | 0.490800 | 3.344668 | 0.199835 | 34 |
| CH3Cl | -22.489205 | 0.000399 | 0.631425 | 0.000482 | 0.631000 | 0.266960 | 0.302320 | 95 |
| CH4 | -8.092108 | 0.000399 | 0.675326 | 0.000421 | 0.670300 | 3.153570 | 0.264435 | 47 |
| CN | -15.485848 | 0.000492 | 0.280221 | 0.000507 | 0.288800 | -5.383274 | 0.317893 | 80 |
| CO | -21.720292 | 0.000637 | 0.410872 | 0.000668 | 0.413700 | -1.774827 | 0.419105 | 47 |
| CO2 | -37.821311 | 0.000457 | 0.619130 | 0.000576 | 0.621400 | -1.424287 | 0.361548 | 99 |
| CS | -15.791296 | 0.000506 | 0.266005 | 0.000549 | 0.274000 | -5.016926 | 0.344390 | 47 |
| Cl2 | -29.970408 | 0.000318 | 0.088353 | 0.000573 | 0.094000 | -3.543283 | 0.359273 | 47 |
| ClF | -39.217307 | 0.000473 | 0.087584 | 0.000612 | 0.100100 | -7.853689 | 0.384201 | 95 |
| ClO | -30.922660 | 0.000313 | 0.088872 | 0.000426 | 0.104700 | -9.932428 | 0.267499 | 139 |
| F2 | -48.419510 | 0.000441 | 0.042118 | 0.000756 | 0.062200 | -12.601453 | 0.474402 | 23 |
| H2CO | -22.905562 | 0.000327 | 0.596081 | 0.000386 | 0.596700 | -0.388687 | 0.242254 | 95 |
| H2O | -17.253644 | 0.000357 | 0.360822 | 0.000395 | 0.371900 | -6.951452 | 0.247730 | 23 |
| H2O2 | -33.191401 | 0.000427 | 0.405818 | 0.000541 | 0.429400 | -14.797733 | 0.339586 | 95 |
| H2S | -11.395361 | 0.000322 | 0.286668 | 0.000370 | 0.292000 | -3.345828 | 0.232243 | 23 |
| H3COH | -24.124994 | 0.000490 | 0.815451 | 0.000535 | 0.818700 | -2.039009 | 0.335828 | 191 |
| H3CSH | -18.280515 | 0.000406 | 0.755102 | 0.000465 | 0.757000 | -1.191089 | 0.291560 | 191 |
| HCN | -16.202168 | 0.000572 | 0.496510 | 0.000585 | 0.496900 | -0.244593 | 0.366861 | 23 |
| HCO | -22.249935 | 0.000774 | 0.440484 | 0.000800 | 0.444700 | -2.645570 | 0.501756 | 75 |
| HCl | -15.609712 | 0.000275 | 0.168654 | 0.000364 | 0.171000 | -1.472270 | 0.228279 | 5 |
| HF | -24.906034 | 0.000455 | 0.217308 | 0.000549 | 0.226100 | -5.517341 | 0.344784 | 23 |
| HOCl | -31.584385 | 0.000377 | 0.250566 | 0.000476 | 0.264700 | -8.869252 | 0.298768 | 95 |
| Li2 | -0.427876 | 0.000084 | 0.035245 | 0.000089 | 0.038900 | -2.293696 | 0.055644 | 5 |
| LiF | -24.603768 | 0.000419 | 0.218757 | 0.000519 | 0.222000 | -2.035264 | 0.325981 | 11 |
| LiH | -0.787812 | 0.000083 | 0.091466 | 0.000086 | 0.092430 | -0.605086 | 0.053909 | 5 |
| N2 | -19.928185 | 0.000613 | 0.350251 | 0.000617 | 0.364600 | -9.004438 | 0.387145 | 23 |
| N2H4 | -22.255178 | 0.000375 | 0.677120 | 0.000388 | 0.699600 | -14.106114 | 0.243589 | 191 |
| NH | -10.417399 | 0.000228 | 0.128401 | 0.000232 | 0.133500 | -3.199541 | 0.145362 | 45 |
| NH2 | -11.073019 | 0.000082 | 0.283990 | 0.000097 | 0.290400 | -4.022326 | 0.060564 | 35 |
| NH3 | -11.755605 | 0.000347 | 0.466545 | 0.000353 | 0.475500 | -5.619208 | 0.221255 | 23 |
| NO | -25.910194 | 0.000669 | 0.228466 | 0.000690 | 0.244500 | -10.061467 | 0.433014 | 35 |
| Na2 | -0.391131 | 0.000091 | 0.026858 | 0.000103 | 0.026800 | 0.036634 | 0.064662 | 5 |
| NaCl | -15.281629 | 0.001813 | 0.158465 | 0.001829 | 0.157400 | 0.668304 | 1.147535 | 5 |
| O2 | -31.964858 | 0.000879 | 0.179337 | 0.000939 | 0.192400 | -8.197267 | 0.589424 | 91 |
| OH | -16.557607 | 0.000305 | 0.164816 | 0.000348 | 0.170200 | -3.378615 | 0.218269 | 35 |
| P2 | -13.097772 | 0.000437 | 0.173209 | 0.000527 | 0.186000 | -8.026652 | 0.330702 | 11 |
| PH2 | -7.702449 | 0.000290 | 0.240107 | 0.000327 | 0.244000 | -2.443158 | 0.205081 | 35 |
| PH3 | -8.340935 | 0.000453 | 0.378561 | 0.000480 | 0.389000 | -6.550546 | 0.301126 | 47 |
| S2 | -20.374718 | 0.000620 | 0.157456 | 0.000717 | 0.164000 | -4.106672 | 0.449728 | 39 |
| SO | -26.188905 | 0.000740 | 0.187514 | 0.000780 | 0.200700 | -8.274629 | 0.489251 | 89 |
| SO2 | -42.271831 | 0.000759 | 0.377679 | 0.000847 | 0.414400 | -23.042908 | 0.531638 | 192 |
| Si2 | -7.631237 | 0.000129 | 0.113964 | 0.000285 | 0.121000 | -4.415309 | 0.178590 | 48 |
| Si2H6 | -11.363350 | 0.000519 | 0.845893 | 0.000588 | 0.849000 | -1.949890 | 0.368734 | 95 |
| SiH2_1A1 | -5.001084 | 0.000271 | 0.242386 | 0.000301 | 0.243000 | -0.385367 | 0.188852 | 23 |
| SiH2_3B1 | -4.969578 | 0.000276 | 0.210880 | 0.000306 | 0.210000 | 0.552077 | 0.191864 | 41 |
| SiH3 | -5.619669 | 0.000385 | 0.360940 | 0.000409 | 0.363000 | -1.292645 | 0.256902 | 67 |
| SiH4 | -6.273878 | 0.000571 | 0.515119 | 0.000590 | 0.515000 | 0.074705 | 0.370052 | 95 |
| SiO | -19.948315 | 0.000541 | 0.296918 | 0.000580 | 0.306700 | -6.138378 | 0.364006 | 23 |
R scripts and data
2020-07-13 02:23:59 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 4.61 | 0.34 | -3.62 | 5.30 | 0.09 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
add missing figures
2020-07-23 02:16:31 +02:00
***** MAD = 4.61 +/- 0.34
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1/4$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.25
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+------|
| Be | -0.990898 | | | | 12 |
| C | -5.418170 | | | | 7 |
| Cl | -14.937611 | | | | 11 |
| F | -24.188208 | | | | 8 |
| H | -0.498899 | | | | 1 |
| Li | -0.198788 | | | | 1 |
| N | -9.786270 | | | | 9 |
| Na | -0.176097 | | | | 1 |
| O | -15.894795 | | | | 6 |
| P | -6.461580 | | | | 41 |
| S | -10.106026 | | | | 6 |
| Si | -3.759767 | | | | 35 |
|---------+------------+----------+----------+------------+------|
| BeH | -1.558909 | 0.069111 | 0.079400 | -6.456475 | 7 |
| C2H2 | -12.471698 | 0.637560 | 0.642400 | -3.037220 | 198 |
| C2H4 | -13.726706 | 0.894768 | 0.899000 | -2.655519 | 385 |
| C2H6 | -14.962823 | 1.133087 | 1.136900 | -2.392704 | 2916 |
| CH | -6.046905 | 0.129835 | 0.133900 | -2.550684 | 7 |
| CH2_1A1 | -6.693768 | 0.277799 | 0.288900 | -6.966033 | 8 |
| CH2_3B1 | -6.720192 | 0.304223 | 0.304100 | 0.077471 | 6 |
| CH3 | -7.402377 | 0.487509 | 0.490800 | -2.065178 | 26 |
| CH3Cl | -22.479630 | 0.627151 | 0.631000 | -2.415124 | 1601 |
| CH4 | -8.077764 | 0.663997 | 0.670300 | -3.955332 | 95 |
| CN | -15.489681 | 0.285241 | 0.288800 | -2.233465 | 171 |
| CO | -21.724108 | 0.411144 | 0.413700 | -1.604169 | 51 |
| CO2 | -37.837557 | 0.629798 | 0.621400 | 5.269703 | 184 |
| CS | -15.789705 | 0.265510 | 0.274000 | -5.327873 | 414 |
| Cl2 | -29.964137 | 0.088916 | 0.094000 | -3.190568 | 394 |
| ClF | -39.223298 | 0.097479 | 0.100100 | -1.644539 | 20 |
| ClO | -30.934485 | 0.102079 | 0.104700 | -1.644598 | 101 |
| F2 | -48.443178 | 0.066763 | 0.062200 | 2.863228 | 8 |
| H2CO | -22.908464 | 0.597700 | 0.596700 | 0.627571 | 193 |
| H2O | -17.249751 | 0.357158 | 0.371900 | -9.250928 | 8 |
| H2O2 | -33.205714 | 0.418325 | 0.429400 | -6.949513 | 23 |
| H2S | -11.384757 | 0.280933 | 0.292000 | -6.944801 | 150 |
| H3COH | -24.120733 | 0.812171 | 0.818700 | -4.097129 | 1684 |
| H3CSH | -18.266078 | 0.746285 | 0.757000 | -6.723789 | 3354 |
| HCN | -16.198560 | 0.495220 | 0.496900 | -1.054027 | 200 |
| HCO | -22.261161 | 0.449297 | 0.444700 | 2.884545 | 311 |
| HCl | -15.601020 | 0.164510 | 0.171000 | -4.072465 | 42 |
| HF | -24.900836 | 0.213729 | 0.226100 | -7.763223 | 10 |
| HOCl | -31.588728 | 0.257423 | 0.264700 | -4.566233 | 422 |
| Li2 | -0.427271 | 0.029694 | 0.038900 | -5.776626 | 11 |
| LiF | -24.598963 | 0.211967 | 0.222000 | -6.295769 | 9 |
| LiH | -0.784367 | 0.086680 | 0.092430 | -3.608453 | 5 |
| N2 | -19.931576 | 0.359035 | 0.364600 | -3.491877 | 48 |
| N2H4 | -22.254132 | 0.685994 | 0.699600 | -8.537908 | 3322 |
| NH | -10.417015 | 0.131845 | 0.133500 | -1.038490 | 7 |
| NH2 | -11.069643 | 0.285574 | 0.290400 | -3.028271 | 14 |
| NH3 | -11.746153 | 0.463185 | 0.475500 | -7.728019 | 9 |
| NO | -25.930468 | 0.249403 | 0.244500 | 3.076957 | 18 |
| Na2 | -0.384111 | 0.031918 | 0.026800 | 3.211375 | 23 |
| NaCl | -15.267390 | 0.153682 | 0.157400 | -2.332817 | 92 |
| O2 | -31.992300 | 0.202710 | 0.192400 | 6.469744 | 15 |
| OH | -16.558997 | 0.165303 | 0.170200 | -3.072822 | 13 |
| P2 | -13.090532 | 0.167372 | 0.186000 | -11.689277 | 804 |
| PH2 | -7.693593 | 0.234214 | 0.244000 | -6.140965 | 105 |
| PH3 | -8.326289 | 0.368010 | 0.389000 | -13.171175 | 394 |
| S2 | -20.373301 | 0.161249 | 0.164000 | -1.726247 | 1098 |
| SO | -26.195430 | 0.194609 | 0.200700 | -3.822324 | 254 |
| SO2 | -42.274650 | 0.379035 | 0.414400 | -22.191981 | 1604 |
| Si2 | -7.628879 | 0.109345 | 0.121000 | -7.313897 | 1389 |
| Si2H6 | -11.325316 | 0.812385 | 0.849000 | -22.976204 | 6367 |
| SiH2_1A1 | -4.987179 | 0.229613 | 0.243000 | -8.400549 | 148 |
| SiH2_3B1 | -4.960986 | 0.203420 | 0.210000 | -4.129318 | 113 |
| SiH3 | -5.602453 | 0.345988 | 0.363000 | -10.675270 | 290 |
| SiH4 | -6.248122 | 0.492757 | 0.515000 | -13.957637 | 765 |
| SiO | -19.945329 | 0.290767 | 0.306700 | -9.998336 | 307 |
|---------+------------+----------+----------+------------+------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 5.55 | -4.66 | 5.52 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 5.55
**** QMC with Jastrow
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-0.25
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
MUD SD
2020-07-22 16:09:45 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
R scripts and data
2020-07-13 02:23:59 +02:00
| Be | -1.000950 | 0.000077 | 0.000000 | 0.000109 | | | | 12 |
| C | -5.418125 | 0.000127 | 0.000000 | 0.000180 | | | | 7 |
| Cl | -14.941712 | 0.000114 | 0.000000 | 0.000162 | | | | 11 |
| F | -24.188728 | 0.000285 | 0.000000 | 0.000403 | | | | 8 |
| H | -0.499992 | 0.000020 | 0.000000 | 0.000029 | | | | 1 |
| Li | -0.196329 | 0.000015 | 0.000000 | 0.000021 | | | | 1 |
| N | -9.788667 | 0.000111 | 0.000000 | 0.000157 | | | | 9 |
| Na | -0.182037 | 0.000024 | 0.000000 | 0.000033 | | | | 1 |
| O | -15.892785 | 0.000180 | 0.000000 | 0.000254 | | | | 6 |
| P | -6.464300 | 0.000138 | 0.000000 | 0.000195 | | | | 41 |
| S | -10.109068 | 0.000153 | 0.000000 | 0.000217 | | | | 6 |
| Si | -3.759874 | 0.000098 | 0.000000 | 0.000139 | | | | 35 |
MUD SD
2020-07-22 16:09:45 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
R scripts and data
2020-07-13 02:23:59 +02:00
| BeH | -1.577971 | 0.000128 | 0.077029 | 0.000151 | 0.079400 | -1.487643 | 0.094552 | 7 |
| C2H2 | -12.486730 | 0.000669 | 0.650496 | 0.000716 | 0.642400 | 5.080370 | 0.449548 | 198 |
| C2H4 | -13.741231 | 0.000683 | 0.905014 | 0.000733 | 0.899000 | 3.773550 | 0.460116 | 385 |
| C2H6 | -14.980526 | 0.000464 | 1.144325 | 0.000543 | 1.136900 | 4.659101 | 0.340885 | 2916 |
| CH | -6.049806 | 0.000150 | 0.131689 | 0.000197 | 0.133900 | -1.387389 | 0.123828 | 7 |
| CH2_1A1 | -6.705096 | 0.000214 | 0.286988 | 0.000252 | 0.288900 | -1.200013 | 0.158314 | 8 |
| CH2_3B1 | -6.725226 | 0.000143 | 0.307118 | 0.000196 | 0.304100 | 1.893573 | 0.122759 | 6 |
| CH3 | -7.412609 | 0.000358 | 0.494508 | 0.000385 | 0.490800 | 2.326982 | 0.241282 | 26 |
| CH3Cl | -22.492399 | 0.000748 | 0.632586 | 0.000770 | 0.631000 | 0.995103 | 0.483283 | 1601 |
| CH4 | -8.093244 | 0.000174 | 0.675152 | 0.000231 | 0.670300 | 3.044423 | 0.144710 | 95 |
| CN | -15.490160 | 0.000308 | 0.283368 | 0.000351 | 0.288800 | -3.408539 | 0.220358 | 171 |
| CO | -21.723377 | 0.000665 | 0.412467 | 0.000700 | 0.413700 | -0.773921 | 0.439229 | 51 |
| CO2 | -37.822849 | 0.000494 | 0.619154 | 0.000624 | 0.621400 | -1.409325 | 0.391315 | 184 |
| CS | -15.796844 | 0.000377 | 0.269651 | 0.000426 | 0.274000 | -2.728813 | 0.267315 | 414 |
| Cl2 | -29.973351 | 0.000494 | 0.089927 | 0.000545 | 0.094000 | -2.555890 | 0.341684 | 394 |
| ClF | -39.219049 | 0.000920 | 0.088609 | 0.000970 | 0.100100 | -7.210469 | 0.608396 | 20 |
| ClO | -30.924581 | 0.000543 | 0.090083 | 0.000583 | 0.104700 | -9.172141 | 0.366117 | 101 |
| F2 | -48.421969 | 0.000420 | 0.044513 | 0.000708 | 0.062200 | -11.098678 | 0.444069 | 8 |
| H2CO | -22.906726 | 0.000603 | 0.595833 | 0.000643 | 0.596700 | -0.544331 | 0.403588 | 193 |
| H2O | -17.253825 | 0.000305 | 0.361056 | 0.000356 | 0.371900 | -6.804531 | 0.223570 | 8 |
| H2O2 | -33.192631 | 0.000246 | 0.407077 | 0.000437 | 0.429400 | -14.008183 | 0.274326 | 23 |
| H2S | -11.397763 | 0.000419 | 0.288711 | 0.000448 | 0.292000 | -2.063710 | 0.281350 | 150 |
| H3COH | -24.124458 | 0.000636 | 0.813580 | 0.000678 | 0.818700 | -3.212607 | 0.425360 | 1684 |
| H3CSH | -18.283433 | 0.000546 | 0.756272 | 0.000587 | 0.757000 | -0.456731 | 0.368206 | 3354 |
| HCN | -16.204158 | 0.000579 | 0.497375 | 0.000603 | 0.496900 | 0.297906 | 0.378384 | 200 |
| HCO | -22.253647 | 0.000678 | 0.442745 | 0.000713 | 0.444700 | -1.226619 | 0.447521 | 311 |
| HCl | -15.611220 | 0.000442 | 0.169515 | 0.000457 | 0.171000 | -0.931623 | 0.287064 | 42 |
| HF | -24.906153 | 0.000593 | 0.217433 | 0.000658 | 0.226100 | -5.438329 | 0.412875 | 10 |
| HOCl | -31.587513 | 0.000397 | 0.253023 | 0.000451 | 0.264700 | -7.327206 | 0.282720 | 422 |
| Li2 | -0.430261 | 0.000053 | 0.037603 | 0.000061 | 0.038900 | -0.814136 | 0.038053 | 11 |
| LiF | -24.604507 | 0.000693 | 0.219450 | 0.000749 | 0.222000 | -1.599960 | 0.470022 | 9 |
| LiH | -0.787972 | 0.000110 | 0.091651 | 0.000113 | 0.092430 | -0.488719 | 0.070934 | 5 |
| N2 | -19.931961 | 0.000410 | 0.354628 | 0.000467 | 0.364600 | -6.257629 | 0.292981 | 48 |
| N2H4 | -22.255192 | 0.000763 | 0.677891 | 0.000799 | 0.699600 | -13.622919 | 0.501092 | 3322 |
| NH | -10.417875 | 0.000259 | 0.129216 | 0.000283 | 0.133500 | -2.688057 | 0.177463 | 7 |
| NH2 | -11.073561 | 0.000181 | 0.284910 | 0.000217 | 0.290400 | -3.444851 | 0.135913 | 14 |
| NH3 | -11.755378 | 0.000233 | 0.466736 | 0.000265 | 0.475500 | -5.499711 | 0.166436 | 9 |
| NO | -25.913532 | 0.000811 | 0.232081 | 0.000838 | 0.244500 | -7.793344 | 0.525825 | 18 |
| Na2 | -0.391001 | 0.000066 | 0.026926 | 0.000081 | 0.026800 | 0.079339 | 0.051089 | 23 |
| NaCl | -15.283725 | 0.001574 | 0.159976 | 0.001579 | 0.157400 | 1.616163 | 0.990687 | 92 |
| O2 | -31.966079 | 0.000404 | 0.180509 | 0.000540 | 0.192400 | -7.461779 | 0.339051 | 15 |
| OH | -16.557945 | 0.000264 | 0.165168 | 0.000320 | 0.170200 | -3.157852 | 0.200625 | 13 |
| P2 | -13.103593 | 0.000602 | 0.174993 | 0.000662 | 0.186000 | -6.907095 | 0.415396 | 804 |
| PH2 | -7.704684 | 0.000262 | 0.240399 | 0.000299 | 0.244000 | -2.259446 | 0.187559 | 105 |
| PH3 | -8.342310 | 0.000522 | 0.378034 | 0.000543 | 0.389000 | -6.881522 | 0.340693 | 394 |
| S2 | -20.378979 | 0.000644 | 0.160843 | 0.000713 | 0.164000 | -1.980744 | 0.447258 | 1098 |
| SO | -26.191046 | 0.000345 | 0.189193 | 0.000418 | 0.200700 | -7.220757 | 0.262336 | 254 |
| SO2 | -42.273362 | 0.001257 | 0.378724 | 0.001316 | 0.414400 | -22.387194 | 0.825742 | 1604 |
| Si2 | -7.635631 | 0.000338 | 0.115883 | 0.000391 | 0.121000 | -3.210959 | 0.245465 | 1389 |
| Si2H6 | -11.365782 | 0.000704 | 0.846082 | 0.000741 | 0.849000 | -1.831326 | 0.464982 | 6367 |
| SiH2_1A1 | -5.002280 | 0.000298 | 0.242422 | 0.000316 | 0.243000 | -0.362891 | 0.198585 | 148 |
| SiH2_3B1 | -4.971591 | 0.000317 | 0.211733 | 0.000334 | 0.210000 | 1.087719 | 0.209637 | 113 |
| SiH3 | -5.620878 | 0.000316 | 0.361028 | 0.000337 | 0.363000 | -1.237534 | 0.211323 | 290 |
| SiH4 | -6.274259 | 0.000352 | 0.514417 | 0.000375 | 0.515000 | -0.365936 | 0.235128 | 765 |
| SiO | -19.950838 | 0.000744 | 0.298179 | 0.000772 | 0.306700 | -5.347322 | 0.484376 | 307 |
MUD SD
2020-07-22 16:09:45 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 4.04 | 0.37 | -3.13 | 4.88 | 0.10 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 4.04 +/- 0.37
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1/2$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-0.50
MUD SD
2020-07-22 16:09:45 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+--------|
| Be | -0.992733 | | | | 11 |
| C | -5.424193 | | | | 64 |
| Cl | -14.936917 | | | | 461 |
| F | -24.211164 | | | | 47 |
| H | -0.502302 | | | | 1 |
| Li | -0.196387 | | | | 1 |
| N | -9.800001 | | | | 55 |
| Na | -0.174540 | | | | 1 |
| O | -15.911458 | | | | 107 |
| P | -6.459292 | | | | 159 |
| S | -10.103616 | | | | 243 |
| Si | -3.755570 | | | | 129 |
|---------+------------+----------+----------+------------+--------|
| BeH | -1.559665 | 0.064630 | 0.079400 | -9.268590 | 123 |
| C2H2 | -12.471534 | 0.618546 | 0.642400 | -14.968783 | 9728 |
| C2H4 | -13.729919 | 0.872327 | 0.899000 | -16.737595 | 23964 |
| C2H6 | -14.972133 | 1.109937 | 1.136900 | -16.919464 | 91784 |
| CH | -6.051231 | 0.124737 | 0.133900 | -5.750116 | 563 |
| CH2_1A1 | -6.698845 | 0.270049 | 0.288900 | -11.829303 | 835 |
| CH2_3B1 | -6.727757 | 0.298961 | 0.304100 | -3.224773 | 1246 |
| CH3 | -7.409416 | 0.478319 | 0.490800 | -7.832194 | 1237 |
| CH3Cl | -22.477835 | 0.609820 | 0.631000 | -13.290489 | 49757 |
| CH4 | -8.084849 | 0.651450 | 0.670300 | -11.828671 | 6627 |
| CN | -15.486349 | 0.262155 | 0.288800 | -16.719820 | 11031 |
| CO | -21.730324 | 0.394674 | 0.413700 | -11.939218 | 5235 |
| CO2 | -37.845033 | 0.597923 | 0.621400 | -14.731778 | 36066 |
| CS | -15.779785 | 0.251977 | 0.274000 | -13.819555 | 24821 |
| Cl2 | -29.950545 | 0.076711 | 0.094000 | -10.848822 | 12189 |
| ClF | -39.229805 | 0.081725 | 0.100100 | -11.530775 | 13567 |
| ClO | -30.931179 | 0.082804 | 0.104700 | -13.740165 | 12137 |
| F2 | -48.464871 | 0.042543 | 0.062200 | -12.334916 | 1743 |
| H2CO | -22.915457 | 0.575202 | 0.596700 | -13.490053 | 11335 |
| H2O | -17.262607 | 0.346545 | 0.371900 | -15.910229 | 942 |
| H2O2 | -33.218344 | 0.390824 | 0.429400 | -24.206976 | 30977 |
| H2S | -11.381054 | 0.272835 | 0.292000 | -12.026395 | 2744 |
| H3COH | -24.134504 | 0.789646 | 0.818700 | -18.231622 | 55296 |
| H3CSH | -18.264445 | 0.727429 | 0.757000 | -18.556005 | 212599 |
| HCN | -16.198797 | 0.472302 | 0.496900 | -15.435639 | 6486 |
| HCO | -22.265861 | 0.427908 | 0.444700 | -10.537012 | 26176 |
| HCl | -15.598913 | 0.159695 | 0.171000 | -7.094202 | 1519 |
| HF | -24.921651 | 0.208185 | 0.226100 | -11.241954 | 278 |
| HOCl | -31.588809 | 0.238132 | 0.264700 | -16.671508 | 25000 |
| Li2 | -0.428159 | 0.035385 | 0.038900 | -2.205628 | 11 |
| LiF | -24.616249 | 0.208698 | 0.222000 | -8.347308 | 402 |
| LiH | -0.783586 | 0.084897 | 0.092430 | -4.726728 | 22 |
| N2 | -19.934126 | 0.334123 | 0.364600 | -19.124792 | 3285 |
| N2H4 | -22.263550 | 0.654340 | 0.699600 | -28.400957 | 96249 |
| NH | -10.426427 | 0.124124 | 0.133500 | -5.883439 | 571 |
| NH2 | -11.077771 | 0.273166 | 0.290400 | -10.814775 | 1273 |
| NH3 | -11.754660 | 0.447753 | 0.475500 | -17.411264 | 2702 |
| NO | -25.936476 | 0.225016 | 0.244500 | -12.226195 | 5339 |
| Na2 | -0.382440 | 0.033360 | 0.026800 | 4.116616 | 20 |
| NaCl | -15.261719 | 0.150263 | 0.157400 | -4.478848 | 2786 |
| O2 | -32.000687 | 0.177770 | 0.192400 | -9.180349 | 4817 |
| OH | -16.572557 | 0.158797 | 0.170200 | -7.155712 | 390 |
| P2 | -13.076194 | 0.157610 | 0.186000 | -17.814920 | 75540 |
| PH2 | -7.690653 | 0.226758 | 0.244000 | -10.819833 | 3474 |
| PH3 | -8.323782 | 0.357585 | 0.389000 | -19.713400 | 6617 |
| S2 | -20.355983 | 0.148751 | 0.164000 | -9.568719 | 85880 |
| SO | -26.191085 | 0.176011 | 0.200700 | -15.492522 | 19128 |
| SO2 | -42.269696 | 0.343164 | 0.414400 | -44.701439 | 107472 |
| Si2 | -7.617058 | 0.105918 | 0.121000 | -9.464121 | 34421 |
| Si2H6 | -11.328621 | 0.803669 | 0.849000 | -28.445369 | 883316 |
| SiH2_1A1 | -4.985178 | 0.225004 | 0.243000 | -11.292633 | 1591 |
| SiH2_3B1 | -4.960320 | 0.200146 | 0.210000 | -6.183349 | 1938 |
| SiH3 | -5.604066 | 0.341591 | 0.363000 | -13.434514 | 5032 |
| SiH4 | -6.251949 | 0.487171 | 0.515000 | -17.462796 | 10672 |
| SiO | -19.943845 | 0.276817 | 0.306700 | -18.752034 | 13428 |
|---------+------------+----------+----------+------------+--------|
| | | 13.42 | -13.27 | 7.36 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 13.42
**** QMC without Jastrow
***** Table
| | Total E | | Delta E | | Ref | Error | |
| | Hartree | | Hartree | | | kcal/mol | |
|---------+------------+----------+----------+----------+----------+------------+----------|
| Be | -1.005406 | 0.000017 | | | | | |
| C | -5.422342 | 0.000063 | | | | | |
| Cl | -14.949570 | 0.000204 | | | | | |
| F | -24.189415 | 0.000167 | | | | | |
| H | -0.499999 | 0.000005 | | | | | |
| Li | -0.196328 | 0.000003 | | | | | |
| N | -9.789680 | 0.000095 | | | | | |
| Na | -0.182036 | 0.000014 | | | | | |
| O | -15.893123 | 0.000111 | | | | | |
| P | -6.467707 | 0.000099 | | | | | |
| S | -10.115998 | 0.000111 | | | | | |
| Si | -3.762843 | 0.000063 | | | | | |
|---------+------------+----------+----------+----------+----------+------------+----------|
| C2H2 | -12.489387 | 0.000584 | 0.644707 | 0.000598 | 0.642400 | 1.447461 | 0.375096 |
| C2H4 | -13.744276 | 0.000668 | 0.899598 | 0.000680 | 0.899000 | 0.375397 | 0.426707 |
| C2H6 | -14.983379 | 0.000770 | 1.138704 | 0.000781 | 1.136900 | 1.132012 | 0.490174 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.056035 | 0.000123 | 0.133695 | 0.000138 | 0.133900 | -0.128821 | 0.086597 |
updated data
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.711544 | 0.000153 | 0.289206 | 0.000166 | 0.288900 | 0.191740 | 0.103885 |
| CH2_3B1 | -6.727420 | 0.000148 | 0.305081 | 0.000161 | 0.304100 | 0.615573 | 0.101272 |
| CH3 | -7.413712 | 0.000178 | 0.491374 | 0.000189 | 0.490800 | 0.360485 | 0.118741 |
| CH3Cl | -22.500012 | 0.000804 | 0.628105 | 0.000832 | 0.631000 | -1.816343 | 0.521865 |
| CH4 | -8.094266 | 0.000377 | 0.671930 | 0.000383 | 0.670300 | 1.022969 | 0.240071 |
| CN | -15.498861 | 0.000499 | 0.286838 | 0.000512 | 0.288800 | -1.230928 | 0.321064 |
| CO | -21.728832 | 0.000552 | 0.413368 | 0.000567 | 0.413700 | -0.208251 | 0.355755 |
| CO2 | -37.823698 | 0.002088 | 0.615111 | 0.002100 | 0.621400 | -3.946408 | 1.318062 |
| CS | -15.809147 | 0.000535 | 0.270807 | 0.000550 | 0.274000 | -2.003750 | 0.345077 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.987308 | 0.000616 | 0.088169 | 0.000739 | 0.094000 | -3.659111 | 0.463821 |
| ClF | -39.228251 | 0.000660 | 0.089267 | 0.000710 | 0.100100 | -6.797869 | 0.445649 |
| ClO | -30.935265 | 0.000858 | 0.092573 | 0.000889 | 0.104700 | -7.609892 | 0.557853 |
updated data
2020-06-08 01:23:18 +02:00
| F2 | -48.428399 | 0.000642 | 0.049569 | 0.000723 | 0.062200 | -7.926000 | 0.453759 |
| H2CO | -22.911646 | 0.000726 | 0.596184 | 0.000738 | 0.596700 | -0.323590 | 0.462837 |
| H2O | -17.253919 | 0.000265 | 0.360799 | 0.000287 | 0.371900 | -6.965878 | 0.180187 |
| H2O2 | -33.196548 | 0.000794 | 0.410305 | 0.000824 | 0.429400 | -11.982031 | 0.517188 |
| H2S | -11.403524 | 0.000238 | 0.287529 | 0.000263 | 0.292000 | -2.805611 | 0.165046 |
| H3COH | -24.125546 | 0.001003 | 0.810087 | 0.001011 | 0.818700 | -5.404473 | 0.634540 |
| H3CSH | -18.285601 | 0.002003 | 0.747267 | 0.002008 | 0.757000 | -6.107676 | 1.259772 |
| HCN | -16.208970 | 0.000638 | 0.496949 | 0.000648 | 0.496900 | 0.031033 | 0.406775 |
| HCO | -22.257070 | 0.000696 | 0.441607 | 0.000708 | 0.444700 | -1.940837 | 0.444111 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.619019 | 0.000217 | 0.169451 | 0.000298 | 0.171000 | -0.971823 | 0.186909 |
updated data
2020-06-08 01:23:18 +02:00
| HF | -24.905752 | 0.000192 | 0.216339 | 0.000254 | 0.226100 | -6.125233 | 0.159473 |
| HOCl | -31.593260 | 0.002090 | 0.250570 | 0.002103 | 0.264700 | -8.866896 | 1.319641 |
| Li2 | -0.431228 | 0.000009 | 0.038572 | 0.000011 | 0.038900 | -0.206025 | 0.006888 |
| LiF | -24.604326 | 0.000217 | 0.218583 | 0.000273 | 0.222000 | -2.143995 | 0.171552 |
| LiH | -0.787889 | 0.000024 | 0.091562 | 0.000024 | 0.092430 | -0.544720 | 0.015313 |
| N2 | -19.936415 | 0.000503 | 0.357054 | 0.000538 | 0.364600 | -4.735054 | 0.337403 |
| N2H4 | -22.257362 | 0.001121 | 0.678007 | 0.001137 | 0.699600 | -13.549683 | 0.713532 |
| NH | -10.418918 | 0.000163 | 0.129239 | 0.000189 | 0.133500 | -2.673761 | 0.118450 |
| NH2 | -11.074786 | 0.000206 | 0.285108 | 0.000227 | 0.290400 | -3.320737 | 0.142472 |
| NH3 | -11.756541 | 0.000361 | 0.466865 | 0.000373 | 0.475500 | -5.418711 | 0.234145 |
| NO | -25.917223 | 0.000491 | 0.234420 | 0.000512 | 0.244500 | -6.325104 | 0.321302 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.391012 | 0.000017 | 0.026941 | 0.000032 | 0.026800 | 0.088254 | 0.020137 |
updated data
2020-06-08 01:23:18 +02:00
| O2 | -31.970735 | 0.000656 | 0.184490 | 0.000692 | 0.192400 | -4.963399 | 0.434474 |
| OH | -16.558893 | 0.000192 | 0.165772 | 0.000221 | 0.170200 | -2.778520 | 0.138972 |
| P2 | -13.112334 | 0.000859 | 0.176919 | 0.000881 | 0.186000 | -5.698304 | 0.552833 |
| PH2 | -7.708514 | 0.000219 | 0.240809 | 0.000241 | 0.244000 | -2.002124 | 0.151062 |
| PH3 | -8.346294 | 0.000373 | 0.378591 | 0.000386 | 0.389000 | -6.531782 | 0.242174 |
| S2 | -20.389230 | 0.000632 | 0.157233 | 0.000670 | 0.164000 | -4.246237 | 0.420170 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.198185 | 0.000889 | 0.189064 | 0.000903 | 0.200700 | -7.301947 | 0.566667 |
| SO2 | -42.282962 | 0.001156 | 0.380718 | 0.001182 | 0.414400 | -21.135723 | 0.741873 |
updated data
2020-06-08 01:23:18 +02:00
| Si2 | -7.640306 | 0.000661 | 0.114620 | 0.000673 | 0.121000 | -4.003500 | 0.422277 |
| Si2H6 | -11.363397 | 0.002095 | 0.837720 | 0.002099 | 0.849000 | -7.078147 | 1.317096 |
| SiH2_1A1 | -5.005431 | 0.000169 | 0.242591 | 0.000180 | 0.243000 | -0.256638 | 0.113068 |
| SiH2_3B1 | -4.973161 | 0.000149 | 0.210321 | 0.000162 | 0.210000 | 0.201243 | 0.101394 |
| SiH3 | -5.622956 | 0.000215 | 0.360118 | 0.000224 | 0.363000 | -1.808494 | 0.140653 |
| SiH4 | -6.276317 | 0.000343 | 0.513480 | 0.000349 | 0.515000 | -0.953891 | 0.219015 |
| SiO | -19.954192 | 0.000771 | 0.298227 | 0.000781 | 0.306700 | -5.317083 | 0.490341 |
|---------+------------+----------+----------+----------+----------+------------+----------|
| | | | | | | 3.87 | 0.50 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 3.9 +/- 0.5
**** QMC with Jastrow
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-0.50
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Ref | Error | | Ndet |
| | Hartree | | Hartree | | | kcal/mol | | |
|---------+------------+----------+----------+----------+----------+------------+----------+--------|
| Be | -1.005733 | 0.000012 | 0.000000 | 0.000018 | | | | 11 |
| C | -5.422446 | 0.000070 | 0.000000 | 0.000100 | | | | 64 |
| Cl | -14.949689 | 0.000087 | 0.000000 | 0.000122 | | | | 461 |
| F | -24.188815 | 0.000114 | 0.000000 | 0.000161 | | | | 47 |
| H | -0.499996 | 0.000007 | 0.000000 | 0.000010 | | | | 1 |
| Li | -0.196329 | 0.000004 | 0.000000 | 0.000006 | | | | 1 |
| N | -9.789676 | 0.000079 | 0.000000 | 0.000112 | | | | 55 |
| Na | -0.182136 | 0.000008 | 0.000000 | 0.000011 | | | | 1 |
| O | -15.893286 | 0.000064 | 0.000000 | 0.000091 | | | | 107 |
| P | -6.467896 | 0.000077 | 0.000000 | 0.000109 | | | | 159 |
| S | -10.115941 | 0.000074 | 0.000000 | 0.000104 | | | | 243 |
| Si | -3.762860 | 0.000047 | 0.000000 | 0.000066 | | | | 129 |
|---------+------------+----------+----------+----------+----------+------------+----------+--------|
| BeH | -1.580444 | 0.000075 | 0.074715 | 0.000076 | 0.079400 | -2.939685 | 0.047668 | 123 |
| C2H2 | -12.491168 | 0.000383 | 0.646285 | 0.000408 | 0.642400 | 2.437853 | 0.256215 | 9728 |
| C2H4 | -13.744599 | 0.000444 | 0.899725 | 0.000466 | 0.899000 | 0.455073 | 0.292715 | 23964 |
| C2H6 | -14.983176 | 0.000623 | 1.138311 | 0.000640 | 1.136900 | 0.885531 | 0.401733 | 91784 |
| CH | -6.056197 | 0.000083 | 0.133756 | 0.000109 | 0.133900 | -0.090328 | 0.068429 | 563 |
| CH2_1A1 | -6.711440 | 0.000139 | 0.289004 | 0.000157 | 0.288900 | 0.064962 | 0.098268 | 835 |
| CH2_3B1 | -6.727391 | 0.000143 | 0.304954 | 0.000160 | 0.304100 | 0.535803 | 0.100646 | 1246 |
| CH3 | -7.413712 | 0.000127 | 0.491280 | 0.000147 | 0.490800 | 0.301192 | 0.092205 | 1237 |
| CH3Cl | -22.499891 | 0.000809 | 0.627770 | 0.000817 | 0.631000 | -2.026712 | 0.512703 | 49757 |
| CH4 | -8.093698 | 0.000266 | 0.671270 | 0.000276 | 0.670300 | 0.608405 | 0.173340 | 6627 |
| CN | -15.497971 | 0.000251 | 0.285850 | 0.000272 | 0.288800 | -1.851206 | 0.170797 | 11031 |
| CO | -21.728259 | 0.000361 | 0.412527 | 0.000373 | 0.413700 | -0.735981 | 0.234286 | 5235 |
| CO2 | -37.827070 | 0.001289 | 0.618053 | 0.001297 | 0.621400 | -2.100522 | 0.813791 | 36066 |
| CS | -15.807213 | 0.000434 | 0.268826 | 0.000446 | 0.274000 | -3.246664 | 0.279694 | 24821 |
| Cl2 | -29.987339 | 0.000995 | 0.087961 | 0.001010 | 0.094000 | -3.789372 | 0.633674 | 12189 |
| ClF | -39.225577 | 0.000775 | 0.087074 | 0.000788 | 0.100100 | -8.174187 | 0.494734 | 13567 |
| ClO | -30.934845 | 0.000499 | 0.091871 | 0.000511 | 0.104700 | -8.050392 | 0.320560 | 12137 |
| F2 | -48.424857 | 0.000827 | 0.047228 | 0.000857 | 0.062200 | -9.394885 | 0.538069 | 1743 |
| H2CO | -22.912166 | 0.000600 | 0.596443 | 0.000608 | 0.596700 | -0.161127 | 0.381237 | 11335 |
| H2O | -17.254291 | 0.000159 | 0.361014 | 0.000172 | 0.371900 | -6.831237 | 0.107807 | 942 |
| H2O2 | -33.194557 | 0.000902 | 0.407994 | 0.000911 | 0.429400 | -13.432729 | 0.571901 | 30977 |
| H2S | -11.403508 | 0.000134 | 0.287577 | 0.000153 | 0.292000 | -2.775745 | 0.096133 | 2744 |
| H3COH | -24.128469 | 0.000930 | 0.812755 | 0.000936 | 0.818700 | -3.730536 | 0.587170 | 55296 |
| H3CSH | -18.289905 | 0.000597 | 0.751536 | 0.000607 | 0.757000 | -3.428421 | 0.380612 | 212599 |
| HCN | -16.209503 | 0.000366 | 0.497386 | 0.000382 | 0.496900 | 0.305097 | 0.239420 | 6486 |
| HCO | -22.256546 | 0.000832 | 0.440819 | 0.000838 | 0.444700 | -2.435571 | 0.525542 | 26176 |
| HCl | -15.618568 | 0.000238 | 0.168884 | 0.000254 | 0.171000 | -1.328058 | 0.159119 | 1519 |
| HF | -24.905370 | 0.000150 | 0.216560 | 0.000189 | 0.226100 | -5.986662 | 0.118575 | 278 |
| HOCl | -31.594348 | 0.000910 | 0.251377 | 0.000916 | 0.264700 | -8.360050 | 0.574866 | 25000 |
| Li2 | -0.431297 | 0.000010 | 0.038639 | 0.000013 | 0.038900 | -0.163614 | 0.008245 | 11 |
| LiF | -24.603053 | 0.000218 | 0.217910 | 0.000246 | 0.222000 | -2.566504 | 0.154164 | 402 |
| LiH | -0.788039 | 0.000016 | 0.091715 | 0.000018 | 0.092430 | -0.448955 | 0.011471 | 22 |
| N2 | -19.937268 | 0.000408 | 0.357917 | 0.000438 | 0.364600 | -4.193666 | 0.274874 | 3285 |
| N2H4 | -22.257960 | 0.000674 | 0.678627 | 0.000693 | 0.699600 | -13.161038 | 0.434984 | 96249 |
| NH | -10.418942 | 0.000074 | 0.129271 | 0.000109 | 0.133500 | -2.654017 | 0.068307 | 571 |
| NH2 | -11.074886 | 0.000191 | 0.285219 | 0.000208 | 0.290400 | -3.250996 | 0.130244 | 1273 |
| NH3 | -11.756232 | 0.000175 | 0.466569 | 0.000194 | 0.475500 | -5.604107 | 0.121553 | 2702 |
| NO | -25.917289 | 0.000376 | 0.234327 | 0.000389 | 0.244500 | -6.383679 | 0.244231 | 5339 |
| Na2 | -0.391068 | 0.000018 | 0.026796 | 0.000024 | 0.026800 | -0.002375 | 0.015169 | 20 |
| NaCl | -15.287768 | 0.000707 | 0.155943 | 0.000712 | 0.157400 | -0.913983 | 0.446988 | 2786 |
| O2 | -31.967636 | 0.000316 | 0.181064 | 0.000341 | 0.192400 | -7.113317 | 0.214147 | 4817 |
| OH | -16.558421 | 0.000179 | 0.165140 | 0.000190 | 0.170200 | -3.175345 | 0.119481 | 390 |
| P2 | -13.111447 | 0.000355 | 0.175656 | 0.000388 | 0.186000 | -6.491089 | 0.243166 | 75540 |
| PH2 | -7.708803 | 0.000129 | 0.240916 | 0.000151 | 0.244000 | -1.935333 | 0.094517 | 3474 |
| PH3 | -8.346383 | 0.000201 | 0.378501 | 0.000216 | 0.389000 | -6.588341 | 0.135759 | 6617 |
| S2 | -20.388289 | 0.000574 | 0.156408 | 0.000593 | 0.164000 | -4.764171 | 0.371910 | 85880 |
| SO | -26.197448 | 0.000375 | 0.188221 | 0.000388 | 0.200700 | -7.830742 | 0.243477 | 19128 |
| SO2 | -42.287379 | 0.001756 | 0.384866 | 0.001762 | 0.414400 | -18.532671 | 1.105766 | 107472 |
| Si2 | -7.641189 | 0.000167 | 0.115469 | 0.000191 | 0.121000 | -3.470581 | 0.120134 | 34421 |
| Si2H6 | -11.371029 | 0.000691 | 0.845336 | 0.000699 | 0.849000 | -2.299207 | 0.438595 | 883316 |
| SiH2_1A1 | -5.005695 | 0.000197 | 0.242843 | 0.000202 | 0.243000 | -0.098230 | 0.127067 | 1591 |
| SiH2_3B1 | -4.973133 | 0.000133 | 0.210282 | 0.000142 | 0.210000 | 0.176718 | 0.088899 | 1938 |
| SiH3 | -5.623565 | 0.000149 | 0.360719 | 0.000157 | 0.363000 | -1.431566 | 0.098601 | 5032 |
| SiH4 | -6.276686 | 0.000227 | 0.513844 | 0.000233 | 0.515000 | -0.725479 | 0.146503 | 10672 |
| SiO | -19.954139 | 0.000398 | 0.297994 | 0.000406 | 0.306700 | -5.463401 | 0.254487 | 13428 |
|---------+------------+----------+----------+----------+----------+------------+----------+--------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 3.74 | 0.35 | -3.53 | 4.03 | 0.23 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
Data QMC
2020-04-27 19:27:09 +02:00
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 3.74 +/- 0.35
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-cipsi-1.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+----------|
| Be | -0.997611 | | | | 10 |
| C | -5.420006 | | | | 154 |
| Cl | -14.923700 | | | | 899 |
| F | -24.213585 | | | | 294 |
| H | -0.500915 | | | | 1 |
| Li | -0.195702 | | | | 1 |
| N | -9.797528 | | | | 118 |
| Na | -0.174255 | | | | 1 |
| O | -15.905353 | | | | 291 |
| P | -6.454169 | | | | 922 |
| S | -10.093127 | | | | 1126 |
| Si | -3.752249 | | | | 282 |
|---------+------------+----------+----------+------------+----------|
| BeH | -1.556367 | 0.057841 | 0.079400 | -13.528518 | 226 |
| C2H2 | -12.457919 | 0.616077 | 0.642400 | -16.518135 | 421452 |
| C2H4 | -13.713486 | 0.869814 | 0.899000 | -18.314755 | 3346530 |
| C2H6 | -14.952030 | 1.106528 | 1.136900 | -19.058990 | 10660003 |
| CH | -6.045004 | 0.124083 | 0.133900 | -6.160218 | 1872 |
| CH2_1A1 | -6.693312 | 0.271476 | 0.288900 | -10.933550 | 5231 |
| CH2_3B1 | -6.719689 | 0.297853 | 0.304100 | -3.920345 | 4908 |
| CH3 | -7.400261 | 0.477510 | 0.490800 | -8.339553 | 26089 |
| CH3Cl | -22.453467 | 0.607016 | 0.631000 | -15.050240 | 15279804 |
| CH4 | -8.076058 | 0.652392 | 0.670300 | -11.237459 | 240746 |
| CN | -15.473830 | 0.256296 | 0.288800 | -20.396634 | 307534 |
| CO | -21.713154 | 0.387795 | 0.413700 | -16.255639 | 220058 |
| CO2 | -37.813665 | 0.582952 | 0.621400 | -24.126272 | 10685733 |
| CS | -15.764849 | 0.251716 | 0.274000 | -13.983341 | 820828 |
| Cl2 | -29.919364 | 0.071964 | 0.094000 | -13.828005 | 3156929 |
| ClF | -39.205454 | 0.068169 | 0.100100 | -20.037087 | 651358 |
| ClO | -30.900816 | 0.071763 | 0.104700 | -20.668394 | 1296735 |
| F2 | -48.446924 | 0.019754 | 0.062200 | -26.635101 | 11952 |
| H2CO | -22.894495 | 0.567305 | 0.596700 | -18.445616 | 1357368 |
| H2O | -17.252592 | 0.345408 | 0.371900 | -16.623808 | 6136 |
| H2O2 | -33.189337 | 0.376800 | 0.429400 | -33.006901 | 3209365 |
| H2S | -11.368755 | 0.273798 | 0.292000 | -11.421902 | 25567 |
| H3COH | -24.111642 | 0.782622 | 0.818700 | -22.639454 | 16305839 |
| H3CSH | -18.240701 | 0.723907 | 0.757000 | -20.765895 | 14045275 |
| HCN | -16.182131 | 0.463682 | 0.496900 | -20.844565 | 389108 |
| HCO | -22.244739 | 0.418464 | 0.444700 | -16.463310 | 1449983 |
| HCl | -15.586327 | 0.161712 | 0.171000 | -5.828337 | 12311 |
| HF | -24.920723 | 0.206223 | 0.226100 | -12.472870 | 1645 |
| HOCl | -31.558798 | 0.228829 | 0.264700 | -22.509312 | 3157539 |
| Li2 | -0.428740 | 0.037335 | 0.038900 | -0.981967 | 20 |
| LiF | -24.610269 | 0.200982 | 0.222000 | -13.189002 | 3309 |
| LiH | -0.780131 | 0.083514 | 0.092430 | -5.595016 | 40 |
| N2 | -19.913827 | 0.318770 | 0.364600 | -28.758523 | 94334 |
| N2H4 | -22.236209 | 0.637492 | 0.699600 | -38.973422 | 12661156 |
| NH | -10.417551 | 0.119108 | 0.133500 | -9.031300 | 2294 |
| NH2 | -11.066479 | 0.267120 | 0.290400 | -14.608265 | 7349 |
| NH3 | -11.743572 | 0.443298 | 0.475500 | -20.207041 | 51847 |
| NO | -25.910441 | 0.207560 | 0.244500 | -23.180446 | 166433 |
| Na2 | -0.381829 | 0.033319 | 0.026800 | 4.090576 | 42 |
| NaCl | -15.245074 | 0.147118 | 0.157400 | -6.451842 | 17678 |
| O2 | -31.972406 | 0.161699 | 0.192400 | -19.265204 | 262685 |
| OH | -16.563117 | 0.156848 | 0.170200 | -8.378547 | 2457 |
| P2 | -13.062640 | 0.154302 | 0.186000 | -19.890610 | 1508743 |
| PH2 | -7.680727 | 0.224728 | 0.244000 | -12.093475 | 29240 |
| PH3 | -8.313051 | 0.356137 | 0.389000 | -20.622042 | 131147 |
| S2 | -20.329036 | 0.142783 | 0.164000 | -13.313735 | 10826625 |
| SO | -26.163354 | 0.164874 | 0.200700 | -22.481123 | 2404537 |
| SO2 | -42.224462 | 0.320629 | 0.414400 | -58.842540 | 10814232 |
| Si2 | -7.607564 | 0.103066 | 0.121000 | -11.253977 | 661498 |
| Si2H6 | -11.308470 | 0.798481 | 0.849000 | -31.701140 | 15020870 |
| SiH2_1A1 | -4.979344 | 0.225265 | 0.243000 | -11.129170 | 6400 |
| SiH2_3B1 | -4.951475 | 0.197395 | 0.210000 | -7.909620 | 9059 |
| SiH3 | -5.594545 | 0.339551 | 0.363000 | -14.714664 | 57778 |
| SiH4 | -6.242349 | 0.486439 | 0.515000 | -17.922019 | 400063 |
| SiO | -19.925622 | 0.268019 | 0.306700 | -24.272418 | 226347 |
|---------+------------+----------+----------+------------+----------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 17.07 | -16.92 | 9.83 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 17.07
**** QMC with Jastrow
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: dz-dmc-1.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| Be | -1.007952 | 0.000012 | 0.000000 | 0.000016 | | | | 10 |
| C | -5.429616 | 0.000033 | 0.000000 | 0.000047 | | | | 154 |
| Cl | -14.957911 | 0.000125 | 0.000000 | 0.000176 | | | | 899 |
| F | -24.189708 | 0.000075 | 0.000000 | 0.000106 | | | | 294 |
| H | -0.499984 | 0.000020 | 0.000000 | 0.000029 | | | | 1 |
| Li | -0.196348 | 0.000010 | 0.000000 | 0.000014 | | | | 1 |
| N | -9.794416 | 0.000037 | 0.000000 | 0.000052 | | | | 118 |
| Na | -0.182103 | 0.000035 | 0.000000 | 0.000050 | | | | 1 |
| O | -15.895865 | 0.000051 | 0.000000 | 0.000073 | | | | 291 |
| P | -6.471376 | 0.000041 | 0.000000 | 0.000059 | | | | 922 |
| S | -10.122606 | 0.000038 | 0.000000 | 0.000054 | | | | 1126 |
| Si | -3.764793 | 0.000031 | 0.000000 | 0.000044 | | | | 282 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| BeH | -1.579250 | 0.000937 | 0.071314 | 0.000938 | 0.079400 | -5.073920 | 0.588319 | 226 |
| C2H2 | -12.495100 | 0.000288 | 0.635900 | 0.000299 | 0.642400 | -4.078810 | 0.187395 | 421452 |
| C2H4 | -13.747119 | 0.000376 | 0.887951 | 0.000390 | 0.899000 | -6.933248 | 0.244737 | 3346530 |
| C2H6 | -14.983968 | 0.000387 | 1.124832 | 0.000412 | 1.136900 | -7.572876 | 0.258278 | 10660003 |
| CH | -6.062427 | 0.000050 | 0.132827 | 0.000063 | 0.133900 | -0.673247 | 0.039828 | 1872 |
| CH2_1A1 | -6.716232 | 0.000080 | 0.286648 | 0.000095 | 0.288900 | -1.413201 | 0.059843 | 5231 |
| CH2_3B1 | -6.730644 | 0.000050 | 0.301060 | 0.000073 | 0.304100 | -1.907457 | 0.045621 | 4908 |
| CH3 | -7.416019 | 0.000097 | 0.486452 | 0.000119 | 0.490800 | -2.728686 | 0.074912 | 26089 |
| CH3Cl | -22.506947 | 0.000469 | 0.619468 | 0.000490 | 0.631000 | -7.236181 | 0.307687 | 15279804 |
| CH4 | -8.094626 | 0.000167 | 0.665074 | 0.000189 | 0.670300 | -3.279230 | 0.118604 | 240746 |
| CN | -15.506720 | 0.000166 | 0.282687 | 0.000173 | 0.288800 | -3.835671 | 0.108781 | 307534 |
| CO | -21.735455 | 0.000243 | 0.409974 | 0.000251 | 0.413700 | -2.338246 | 0.157395 | 220058 |
| CO2 | -37.832076 | 0.000396 | 0.610730 | 0.000411 | 0.621400 | -6.695775 | 0.257696 | 10685733 |
| CS | -15.817846 | 0.000198 | 0.265623 | 0.000204 | 0.274000 | -5.256451 | 0.128007 | 820828 |
| Cl2 | -30.001476 | 0.000279 | 0.085654 | 0.000374 | 0.094000 | -5.236972 | 0.234638 | 3156929 |
| ClF | -39.236680 | 0.000338 | 0.089061 | 0.000368 | 0.100100 | -6.927034 | 0.230722 | 651358 |
| ClO | -30.944753 | 0.000369 | 0.090977 | 0.000392 | 0.104700 | -8.611150 | 0.246245 | 1296735 |
| F2 | -48.432448 | 0.000286 | 0.053032 | 0.000323 | 0.062200 | -5.753097 | 0.202704 | 11952 |
| H2CO | -22.915252 | 0.000192 | 0.589803 | 0.000205 | 0.596700 | -4.327743 | 0.128890 | 1357368 |
| H2O | -17.256766 | 0.000110 | 0.360933 | 0.000128 | 0.371900 | -6.881910 | 0.080388 | 6136 |
| H2O2 | -33.200709 | 0.000311 | 0.409011 | 0.000330 | 0.429400 | -12.794101 | 0.206847 | 3209365 |
| H2S | -11.408516 | 0.000100 | 0.285942 | 0.000114 | 0.292000 | -3.801350 | 0.071679 | 25567 |
| H3COH | -24.129361 | 0.000463 | 0.803944 | 0.000474 | 0.818700 | -9.259382 | 0.297326 | 16305839 |
| H3CSH | -18.292741 | 0.000585 | 0.740583 | 0.000593 | 0.757000 | -10.301775 | 0.372099 | 14045275 |
| HCN | -16.216052 | 0.000231 | 0.492035 | 0.000237 | 0.496900 | -3.052581 | 0.148532 | 389108 |
| HCO | -22.261888 | 0.000225 | 0.436423 | 0.000234 | 0.444700 | -5.193910 | 0.146899 | 1449983 |
| HCl | -15.626549 | 0.000119 | 0.168654 | 0.000174 | 0.171000 | -1.472062 | 0.108954 | 12311 |
| HF | -24.905824 | 0.000099 | 0.216132 | 0.000126 | 0.226100 | -6.255026 | 0.078940 | 1645 |
| HOCl | -31.604341 | 0.000308 | 0.250581 | 0.000337 | 0.264700 | -8.859634 | 0.211492 | 3157539 |
| Li2 | -0.431398 | 0.000031 | 0.038703 | 0.000036 | 0.038900 | -0.123788 | 0.022885 | 20 |
| LiF | -24.603937 | 0.000137 | 0.217881 | 0.000157 | 0.222000 | -2.584419 | 0.098261 | 3309 |
| LiH | -0.788135 | 0.000087 | 0.091803 | 0.000090 | 0.092430 | -0.393157 | 0.056186 | 40 |
| N2 | -19.946437 | 0.000151 | 0.357604 | 0.000168 | 0.364600 | -4.390231 | 0.105473 | 94334 |
| N2H4 | -22.262196 | 0.000381 | 0.673428 | 0.000397 | 0.699600 | -16.423183 | 0.248963 | 12661156 |
| NH | -10.423223 | 0.000077 | 0.128822 | 0.000088 | 0.133500 | -2.935192 | 0.054979 | 2294 |
| NH2 | -11.078569 | 0.000103 | 0.284184 | 0.000117 | 0.290400 | -3.900303 | 0.073179 | 7349 |
| NH3 | -11.759048 | 0.000121 | 0.464680 | 0.000141 | 0.475500 | -6.789571 | 0.088331 | 51847 |
| NO | -25.925592 | 0.000208 | 0.235310 | 0.000218 | 0.244500 | -5.766639 | 0.136562 | 166433 |
| Na2 | -0.390904 | 0.000057 | 0.026697 | 0.000091 | 0.026800 | -0.064714 | 0.056867 | 42 |
| NaCl | -15.310258 | 0.002606 | 0.169527 | 0.002612 | 0.157400 | 7.609589 | 1.638873 | 17678 |
| O2 | -31.973912 | 0.000191 | 0.182182 | 0.000216 | 0.192400 | -6.411694 | 0.135831 | 262685 |
| OH | -16.561089 | 0.000058 | 0.165240 | 0.000080 | 0.170200 | -3.112470 | 0.050254 | 2457 |
| P2 | -13.117472 | 0.000189 | 0.174720 | 0.000206 | 0.186000 | -7.078404 | 0.129253 | 1508743 |
| PH2 | -7.711387 | 0.000127 | 0.240043 | 0.000139 | 0.244000 | -2.483052 | 0.087424 | 29240 |
| PH3 | -8.348832 | 0.000143 | 0.377504 | 0.000161 | 0.389000 | -7.213913 | 0.101076 | 131147 |
| S2 | -20.397667 | 0.000319 | 0.152454 | 0.000328 | 0.164000 | -7.244941 | 0.205832 | 10826625 |
| SO | -26.203776 | 0.000374 | 0.185305 | 0.000380 | 0.200700 | -9.660639 | 0.238324 | 2404537 |
| SO2 | -42.288884 | 0.000689 | 0.374548 | 0.000698 | 0.414400 | -25.007461 | 0.437763 | 10814232 |
| Si2 | -7.643378 | 0.000110 | 0.113792 | 0.000126 | 0.121000 | -4.522825 | 0.079298 | 661498 |
| Si2H6 | -11.370504 | 0.000324 | 0.841015 | 0.000352 | 0.849000 | -5.010801 | 0.221094 | 15020870 |
| SiH2_1A1 | -5.006307 | 0.000137 | 0.241547 | 0.000147 | 0.243000 | -0.912005 | 0.091954 | 6400 |
| SiH2_3B1 | -4.974273 | 0.000090 | 0.209513 | 0.000104 | 0.210000 | -0.305909 | 0.065277 | 9059 |
| SiH3 | -5.623608 | 0.000133 | 0.358863 | 0.000150 | 0.363000 | -2.595888 | 0.093884 | 57778 |
| SiH4 | -6.276709 | 0.000144 | 0.511981 | 0.000169 | 0.515000 | -1.894611 | 0.105885 | 400063 |
| SiO | -19.958150 | 0.000200 | 0.297492 | 0.000209 | 0.306700 | -5.778347 | 0.131036 | 226347 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 5.42 | 0.29 | -5.14 | 4.55 | 0.03 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
More data
2020-06-13 00:46:12 +02:00
***** MAD = 5.42 +/- 0.29
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=2$
**** CIPSI
***** Table
#+NAME: dz-cipsi-2.00
MUD SD
2020-07-22 16:09:45 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+----------|
| Be | -0.999854 | | | | 20 |
| C | -5.413512 | | | | 256 |
| Cl | -14.901401 | | | | 8768 |
| F | -24.167662 | | | | 1123 |
| H | -0.499395 | | | | 1 |
| Li | -0.195618 | | | | 1 |
| N | -9.777229 | | | | 266 |
| Na | -0.174229 | | | | 1 |
| O | -15.870717 | | | | 720 |
| P | -6.447040 | | | | 883 |
| S | -10.077913 | | | | 2158 |
| Si | -3.749526 | | | | 280 |
|---------+------------+----------+----------+------------+----------|
| BeH | -1.554506 | 0.055256 | 0.079400 | -15.150357 | 233 |
| C2H2 | -12.433274 | 0.607460 | 0.642400 | -21.924928 | 3536175 |
| C2H4 | -13.683977 | 0.859374 | 0.899000 | -24.865914 | 13804446 |
| C2H6 | -14.914667 | 1.091274 | 1.136900 | -28.630770 | 16695116 |
| CH | -6.037897 | 0.124990 | 0.133900 | -5.590831 | 4503 |
| CH2_1A1 | -6.684705 | 0.272403 | 0.288900 | -10.351722 | 17886 |
| CH2_3B1 | -6.705455 | 0.293153 | 0.304100 | -6.869315 | 26137 |
| CH3 | -7.383862 | 0.472165 | 0.490800 | -11.693713 | 112935 |
| CH3Cl | -22.409537 | 0.596440 | 0.631000 | -21.687030 | 14187344 |
| CH4 | -8.058090 | 0.646999 | 0.670300 | -14.621734 | 933450 |
| CN | -15.449131 | 0.258390 | 0.288800 | -19.082857 | 2523139 |
| CO | -21.673981 | 0.389753 | 0.413700 | -15.027166 | 1727262 |
| CO2 | -37.729909 | 0.574964 | 0.621400 | -29.139318 | 11725352 |
| CS | -15.741053 | 0.249628 | 0.274000 | -15.293519 | 2658739 |
| Cl2 | -29.869270 | 0.066468 | 0.094000 | -17.276448 | 12609257 |
| ClF | -39.135766 | 0.066703 | 0.100100 | -20.957172 | 8476468 |
| ClO | -30.840649 | 0.068532 | 0.104700 | -22.696037 | 10858948 |
| F2 | -48.359393 | 0.024069 | 0.062200 | -23.927351 | 829438 |
| H2CO | -22.846626 | 0.563608 | 0.596700 | -20.765489 | 11090595 |
| H2O | -17.214580 | 0.345073 | 0.371900 | -16.834113 | 56247 |
| H2O2 | -33.116702 | 0.376479 | 0.429400 | -33.208509 | 19069926 |
| H2S | -11.348502 | 0.271799 | 0.292000 | -12.676342 | 172622 |
| H3COH | -24.054291 | 0.772483 | 0.818700 | -29.001580 | 16136860 |
| H3CSH | -18.200479 | 0.711474 | 0.757000 | -28.567865 | 15981581 |
| HCN | -16.152086 | 0.461950 | 0.496900 | -21.931353 | 2869501 |
| HCO | -22.198603 | 0.414979 | 0.444700 | -18.650186 | 11562913 |
| HCl | -15.561027 | 0.160232 | 0.171000 | -6.757310 | 54420 |
| HF | -24.873708 | 0.206651 | 0.226100 | -12.204142 | 6415 |
| HOCl | -31.496904 | 0.225391 | 0.264700 | -24.666646 | 11555771 |
| Li2 | -0.428808 | 0.037571 | 0.038900 | -0.833690 | 20 |
| LiF | -24.561304 | 0.198023 | 0.222000 | -15.045700 | 13192 |
| LiH | -0.779366 | 0.084353 | 0.092430 | -5.068416 | 43 |
| N2 | -19.879071 | 0.324613 | 0.364600 | -25.092550 | 823923 |
| N2H4 | -22.180728 | 0.628690 | 0.699600 | -44.496999 | 13428368 |
| NH | -10.395784 | 0.119159 | 0.133500 | -8.998841 | 11091 |
| NH2 | -11.042375 | 0.266355 | 0.290400 | -15.088215 | 64006 |
| NH3 | -11.716428 | 0.441014 | 0.475500 | -21.640457 | 209417 |
| NO | -25.857693 | 0.209747 | 0.244500 | -21.807872 | 4653596 |
| Na2 | -0.381589 | 0.033132 | 0.026800 | 3.973495 | 42 |
| NaCl | -15.216563 | 0.140933 | 0.157400 | -10.333019 | 51903 |
| O2 | -31.902999 | 0.161566 | 0.192400 | -19.348624 | 10629003 |
| OH | -16.525977 | 0.155866 | 0.170200 | -8.994886 | 7564 |
| P2 | -13.041387 | 0.147306 | 0.186000 | -24.280718 | 4322583 |
| PH2 | -7.667888 | 0.222058 | 0.244000 | -13.768674 | 65889 |
| PH3 | -8.298346 | 0.353121 | 0.389000 | -22.514734 | 591428 |
| S2 | -20.289154 | 0.133327 | 0.164000 | -19.247509 | 10738308 |
| SO | -26.108987 | 0.160357 | 0.200700 | -25.315359 | 11162959 |
| SO2 | -42.129481 | 0.310134 | 0.414400 | -65.427645 | 10412479 |
| Si2 | -7.597935 | 0.098883 | 0.121000 | -13.878746 | 2003423 |
| Si2H6 | -11.283225 | 0.787804 | 0.849000 | -38.401204 | 19555662 |
| SiH2_1A1 | -4.973084 | 0.224768 | 0.243000 | -11.440868 | 15271 |
| SiH2_3B1 | -4.943786 | 0.195470 | 0.210000 | -9.117502 | 43679 |
| SiH3 | -5.584801 | 0.337090 | 0.363000 | -16.258612 | 260800 |
| SiH4 | -6.231119 | 0.484013 | 0.515000 | -19.444443 | 1538523 |
| SiO | -19.885505 | 0.265263 | 0.306700 | -26.002210 | 1775195 |
|---------+------------+----------+----------+------------+----------|
| | | 19.20 | -19.05 | 10.91 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
R scripts and data
2020-07-13 02:23:59 +02:00
***** MAD = 19.20
**** QMC with Jastrow
***** Table
#+NAME: dz-dmc-2.00
MUD SD
2020-07-22 16:09:45 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| Be | -1.006595 | 0.000022 | | | | | | 20 |
| C | -5.431906 | 0.000093 | | | | | | 256 |
| Cl | -14.961958 | 0.000401 | | | | | | 8768 |
| F | -24.194111 | 0.000300 | | | | | | 1123 |
| H | -0.500001 | 0.000005 | | | | | | 1 |
| Li | -0.196327 | 0.000003 | | | | | | 1 |
| N | -9.798247 | 0.000123 | | | | | | 266 |
| Na | -0.182031 | 0.000014 | | | | | | 1 |
| O | -15.901191 | 0.000224 | | | | | | 720 |
| P | -6.472694 | 0.000166 | | | | | | 883 |
| S | -10.124398 | 0.000232 | | | | | | 2158 |
| Si | -3.765019 | 0.000078 | | | | | | 280 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| BeH | -1.578901 | 0.000071 | 0.072306 | 0.000075 | 0.079400 | -4.451676 | 0.046990 | 233 |
| C2H2 | -12.497788 | 0.000824 | 0.633975 | 0.000845 | 0.642400 | -5.286650 | 0.530369 | 3536175 |
| C2H4 | -13.749666 | 0.001750 | 0.885851 | 0.001760 | 0.899000 | -8.250839 | 1.104670 | 13804446 |
| C2H6 | -14.986264 | 0.001844 | 1.122449 | 0.001854 | 1.136900 | -9.068419 | 1.163298 | 16695116 |
| CH | -6.064139 | 0.000220 | 0.132232 | 0.000239 | 0.133900 | -1.046559 | 0.149734 | 4503 |
| CH2_1A1 | -6.716863 | 0.000386 | 0.284956 | 0.000397 | 0.288900 | -2.475141 | 0.249249 | 17886 |
| CH2_3B1 | -6.731490 | 0.000375 | 0.299583 | 0.000387 | 0.304100 | -2.834312 | 0.242556 | 26137 |
| CH3 | -7.415891 | 0.000622 | 0.483984 | 0.000629 | 0.490800 | -4.277356 | 0.394564 | 112935 |
| CH3Cl | -22.511612 | 0.002044 | 0.617747 | 0.002085 | 0.631000 | -8.316552 | 1.308100 | 14187344 |
| CH4 | -8.095004 | 0.000385 | 0.663096 | 0.000396 | 0.670300 | -4.520816 | 0.248672 | 933450 |
| CN | -15.513401 | 0.000697 | 0.283249 | 0.000714 | 0.288800 | -3.483473 | 0.448137 | 2523139 |
| CO | -21.741989 | 0.000808 | 0.408892 | 0.000844 | 0.413700 | -3.017062 | 0.529316 | 1727262 |
| CO2 | -37.838563 | 0.002474 | 0.604275 | 0.002516 | 0.621400 | -10.745815 | 1.578520 | 11725352 |
| CS | -15.821184 | 0.000835 | 0.264880 | 0.000872 | 0.274000 | -5.722774 | 0.547105 | 2658739 |
| Cl2 | -30.014456 | 0.001995 | 0.090541 | 0.002150 | 0.094000 | -2.170680 | 1.349045 | 12609257 |
| ClF | -39.243560 | 0.001936 | 0.087491 | 0.001999 | 0.100100 | -7.912075 | 1.254574 | 8476468 |
| ClO | -30.954676 | 0.001525 | 0.091528 | 0.001593 | 0.104700 | -8.265845 | 0.999491 | 10858948 |
| F2 | -48.441060 | 0.000725 | 0.052839 | 0.000941 | 0.062200 | -5.874238 | 0.590791 | 829438 |
| H2CO | -22.916965 | 0.001482 | 0.583867 | 0.001502 | 0.596700 | -8.052762 | 0.942212 | 11090595 |
| H2O | -17.259101 | 0.000741 | 0.357910 | 0.000775 | 0.371900 | -8.779163 | 0.486042 | 56247 |
| H2O2 | -33.204067 | 0.002796 | 0.401685 | 0.002831 | 0.429400 | -17.391708 | 1.776731 | 19069926 |
| H2S | -11.410534 | 0.000195 | 0.286135 | 0.000303 | 0.292000 | -3.680234 | 0.190292 | 172622 |
| H3COH | -24.132624 | 0.002133 | 0.799525 | 0.002147 | 0.818700 | -12.032629 | 1.347382 | 16136860 |
| H3CSH | -18.298936 | 0.002118 | 0.742630 | 0.002133 | 0.757000 | -9.017169 | 1.338446 | 15981581 |
| HCN | -16.220587 | 0.000843 | 0.490434 | 0.000857 | 0.496900 | -4.057275 | 0.537619 | 2869501 |
| HCO | -22.267292 | 0.001637 | 0.434195 | 0.001655 | 0.444700 | -6.591982 | 1.038261 | 11562913 |
| HCl | -15.629973 | 0.000818 | 0.168015 | 0.000911 | 0.171000 | -1.873090 | 0.571667 | 54420 |
| HF | -24.910279 | 0.000519 | 0.216168 | 0.000600 | 0.226100 | -6.232372 | 0.376339 | 6415 |
| HOCl | -31.613092 | 0.002201 | 0.249943 | 0.002248 | 0.264700 | -9.260126 | 1.410753 | 11555771 |
| Li2 | -0.431190 | 0.000014 | 0.038535 | 0.000015 | 0.038900 | -0.229050 | 0.009272 | 20 |
| LiF | -24.608427 | 0.000670 | 0.217989 | 0.000735 | 0.222000 | -2.516888 | 0.460954 | 13192 |
| LiH | -0.788722 | 0.000024 | 0.092394 | 0.000025 | 0.092430 | -0.022762 | 0.015673 | 43 |
| N2 | -19.952444 | 0.000503 | 0.355951 | 0.000560 | 0.364600 | -5.427264 | 0.351126 | 823923 |
| N2H4 | -22.269791 | 0.002112 | 0.673296 | 0.002126 | 0.699600 | -16.506001 | 1.334261 | 13428368 |
| NH | -10.426399 | 0.000367 | 0.128152 | 0.000387 | 0.133500 | -3.355986 | 0.242715 | 11091 |
| NH2 | -11.080973 | 0.000650 | 0.282725 | 0.000662 | 0.290400 | -4.816134 | 0.415426 | 64006 |
| NH3 | -11.760498 | 0.000201 | 0.462250 | 0.000236 | 0.475500 | -8.314473 | 0.148102 | 209417 |
| NO | -25.934225 | 0.000944 | 0.234787 | 0.000978 | 0.244500 | -6.094796 | 0.613971 | 4653596 |
| Na2 | -0.390447 | 0.000033 | 0.026385 | 0.000043 | 0.026800 | -0.260328 | 0.027142 | 42 |
| NaCl | -15.304223 | 0.001254 | 0.160234 | 0.001316 | 0.157400 | 1.778302 | 0.825953 | 51903 |
| O2 | -31.982676 | 0.002096 | 0.180295 | 0.002144 | 0.192400 | -7.596298 | 1.345131 | 10629003 |
| OH | -16.565295 | 0.000419 | 0.164104 | 0.000476 | 0.170200 | -3.825607 | 0.298383 | 7564 |
| P2 | -13.121053 | 0.000916 | 0.175666 | 0.000974 | 0.186000 | -6.484957 | 0.611206 | 4322583 |
| PH2 | -7.712194 | 0.000504 | 0.239499 | 0.000531 | 0.244000 | -2.824522 | 0.332993 | 65889 |
| PH3 | -8.349444 | 0.000338 | 0.376748 | 0.000377 | 0.389000 | -7.687997 | 0.236672 | 591428 |
| S2 | -20.400460 | 0.001613 | 0.151664 | 0.001679 | 0.164000 | -7.740877 | 1.053356 | 10738308 |
| SO | -26.209236 | 0.001486 | 0.183648 | 0.001520 | 0.200700 | -10.700392 | 0.953964 | 11162959 |
| SO2 | -42.298196 | 0.002883 | 0.371416 | 0.002927 | 0.414400 | -26.972684 | 1.836681 | 10412479 |
| Si2 | -7.644812 | 0.000467 | 0.114774 | 0.000492 | 0.121000 | -3.906972 | 0.308686 | 2003423 |
| Si2H6 | -11.372059 | 0.002008 | 0.842017 | 0.002014 | 0.849000 | -4.381877 | 1.263767 | 19555662 |
| SiH2_1A1 | -5.006767 | 0.000368 | 0.241747 | 0.000376 | 0.243000 | -0.786424 | 0.236112 | 15271 |
| SiH2_3B1 | -4.974273 | 0.000427 | 0.209253 | 0.000434 | 0.210000 | -0.468768 | 0.272411 | 43679 |
| SiH3 | -5.623306 | 0.000662 | 0.358286 | 0.000667 | 0.363000 | -2.958344 | 0.418358 | 260800 |
| SiH4 | -6.277594 | 0.000436 | 0.512572 | 0.000443 | 0.515000 | -1.523325 | 0.278234 | 1538523 |
| SiO | -19.961945 | 0.000824 | 0.295735 | 0.000858 | 0.306700 | -6.880821 | 0.538188 | 1775195 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 5.98 | 0.83 | -5.91 | 4.79 | 0.71 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
R scripts and data
2020-07-13 02:23:59 +02:00
***** MAD = 5.98 +/- 0.83
*** $\mu=5$
**** CIPSI
***** Table
#+NAME: dz-cipsi-5.00
MUD SD
2020-07-22 16:09:45 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+----------|
| Be | -1.000376 | | | | 20 |
| C | -5.410380 | | | | 263 |
| Cl | -14.881046 | | | | 6494 |
| F | -24.111984 | | | | 2062 |
| H | -0.499061 | | | | 1 |
| Li | -0.195612 | | | | 1 |
| N | -9.763552 | | | | 541 |
| Na | -0.174227 | | | | 1 |
| O | -15.839365 | | | | 2128 |
| P | -6.443065 | | | | 887 |
| S | -10.067504 | | | | 4574 |
| Si | -3.748107 | | | | 278 |
|---------+------------+----------+----------+------------+----------|
| BeH | -1.553839 | 0.054402 | 0.079400 | -15.686777 | 233 |
| C2H2 | -12.412686 | 0.593804 | 0.642400 | -30.494351 | 6437284 |
| C2H4 | -13.660002 | 0.842998 | 0.899000 | -35.141559 | 10042908 |
| C2H6 | -14.886209 | 1.071084 | 1.136900 | -41.300048 | 15548822 |
| CH | -6.032511 | 0.123070 | 0.133900 | -6.795753 | 4563 |
| CH2_1A1 | -6.677066 | 0.268564 | 0.288900 | -12.760815 | 33173 |
| CH2_3B1 | -6.696022 | 0.287520 | 0.304100 | -10.404092 | 32666 |
| CH3 | -7.371993 | 0.464431 | 0.490800 | -16.547001 | 164563 |
| CH3Cl | -22.373709 | 0.585101 | 0.631000 | -28.802093 | 14867432 |
| CH4 | -8.044466 | 0.637844 | 0.670300 | -20.366729 | 1872343 |
| CN | -15.427312 | 0.253380 | 0.288800 | -22.226397 | 4111066 |
| CO | -21.633999 | 0.384253 | 0.413700 | -18.478174 | 3069921 |
| CO2 | -37.647268 | 0.558157 | 0.621400 | -39.685566 | 10668509 |
| CS | -15.721648 | 0.243764 | 0.274000 | -18.973595 | 4545205 |
| Cl2 | -29.825298 | 0.063206 | 0.094000 | -19.323669 | 10038408 |
| ClF | -39.059718 | 0.066688 | 0.100100 | -20.966267 | 12928114 |
| ClO | -30.786196 | 0.065784 | 0.104700 | -24.420007 | 12144026 |
| F2 | -48.257292 | 0.033324 | 0.062200 | -18.120087 | 5326459 |
| H2CO | -22.801548 | 0.553681 | 0.596700 | -26.994596 | 11136605 |
| H2O | -17.177034 | 0.339547 | 0.371900 | -20.301762 | 109105 |
| H2O2 | -33.047087 | 0.370234 | 0.429400 | -37.127006 | 10985101 |
| H2S | -11.332958 | 0.267332 | 0.292000 | -15.479475 | 256788 |
| H3COH | -24.003383 | 0.757394 | 0.818700 | -38.469859 | 17678584 |
| H3CSH | -18.170900 | 0.696772 | 0.757000 | -37.793392 | 16397010 |
| HCN | -16.125520 | 0.452528 | 0.496900 | -27.844052 | 5180719 |
| HCO | -22.155268 | 0.406462 | 0.444700 | -23.994747 | 12216859 |
| HCl | -15.538103 | 0.157996 | 0.171000 | -8.160063 | 97332 |
| HF | -24.815328 | 0.204283 | 0.226100 | -13.690103 | 27889 |
| HOCl | -31.440622 | 0.221149 | 0.264700 | -27.328400 | 17238463 |
| Li2 | -0.428786 | 0.037563 | 0.038900 | -0.839265 | 20 |
| LiF | -24.503400 | 0.195804 | 0.222000 | -16.438369 | 28554 |
| LiH | -0.779351 | 0.084679 | 0.092430 | -4.863917 | 42 |
| N2 | -19.846393 | 0.319289 | 0.364600 | -28.432826 | 1768856 |
| N2H4 | -22.135439 | 0.612093 | 0.699600 | -54.911647 | 14198240 |
| NH | -10.379644 | 0.117031 | 0.133500 | -10.334275 | 33361 |
| NH2 | -11.022778 | 0.261105 | 0.290400 | -18.383085 | 67055 |
| NH3 | -11.693534 | 0.432800 | 0.475500 | -26.794430 | 456987 |
| NO | -25.809084 | 0.206166 | 0.244500 | -24.054658 | 10368223 |
| Na2 | -0.381508 | 0.033055 | 0.026800 | 3.925029 | 42 |
| NaCl | -15.192222 | 0.136949 | 0.157400 | -12.833239 | 80657 |
| O2 | -31.836437 | 0.157706 | 0.192400 | -21.770559 | 11523007 |
| OH | -16.492159 | 0.153733 | 0.170200 | -10.333023 | 30153 |
| P2 | -13.027028 | 0.140898 | 0.186000 | -28.301836 | 6278737 |
| PH2 | -7.659955 | 0.218769 | 0.244000 | -15.832824 | 118456 |
| PH3 | -8.288560 | 0.348313 | 0.389000 | -25.531647 | 606056 |
| S2 | -20.260869 | 0.125860 | 0.164000 | -23.933039 | 11723081 |
| SO | -26.061106 | 0.154236 | 0.200700 | -29.156347 | 10576126 |
| SO2 | -42.040831 | 0.294596 | 0.414400 | -75.178079 | 10602735 |
| Si2 | -7.592499 | 0.096285 | 0.121000 | -15.508628 | 2061669 |
| Si2H6 | -11.267397 | 0.776820 | 0.849000 | -45.293883 | 12297841 |
| SiH2_1A1 | -4.969493 | 0.223265 | 0.243000 | -12.383783 | 32755 |
| SiH2_3B1 | -4.939612 | 0.193384 | 0.210000 | -10.426548 | 26983 |
| SiH3 | -5.579336 | 0.334047 | 0.363000 | -18.168153 | 418101 |
| SiH4 | -6.224826 | 0.480476 | 0.515000 | -21.664076 | 3474506 |
| SiO | -19.849364 | 0.261891 | 0.306700 | -28.117864 | 4210107 |
|---------+------------+----------+----------+------------+----------|
| | | 22.93 | -22.79 | 13.24 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
R scripts and data
2020-07-13 02:23:59 +02:00
***** MAD = 22.93
**** QMC with Jastrow
***** Table
#+NAME: dz-dmc-5.00
MUD SD
2020-07-22 16:09:45 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| Na | -0.182031 | 0.000014 | | | | | | 20 |
| Li | -0.196327 | 0.000003 | | | | | | 263 |
| Be | -1.006664 | 0.000023 | | | | | | 6494 |
| C | -5.431907 | 0.000095 | | | | | | 2062 |
| F | -24.194681 | 0.000375 | | | | | | 1 |
| H | -0.500001 | 0.000005 | | | | | | 1 |
| O | -15.900981 | 0.000287 | | | | | | 541 |
| N | -9.798393 | 0.000165 | | | | | | 1 |
| P | -6.472602 | 0.000169 | | | | | | 2128 |
| Si | -3.765070 | 0.000086 | | | | | | 887 |
| Cl | -14.961838 | 0.000389 | | | | | | 4574 |
| S | -10.124174 | 0.000246 | | | | | | 278 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| BeH | -1.578740 | 0.000073 | 0.072075 | 0.000077 | 0.079400 | -4.596315 | 0.048049 | 233 |
| C2H2 | -12.495567 | 0.000935 | 0.631751 | 0.000955 | 0.642400 | -6.682460 | 0.599080 | 6437284 |
| C2H4 | -13.747247 | 0.001348 | 0.883430 | 0.001362 | 0.899000 | -9.770419 | 0.854619 | 10042908 |
| C2H6 | -14.983154 | 0.001875 | 1.119336 | 0.001885 | 1.136900 | -11.021494 | 1.182746 | 15548822 |
| CH | -6.063608 | 0.000221 | 0.131700 | 0.000241 | 0.133900 | -1.380442 | 0.151133 | 4563 |
| CH2_1A1 | -6.716850 | 0.000513 | 0.284942 | 0.000522 | 0.288900 | -2.483772 | 0.327298 | 33173 |
| CH2_3B1 | -6.731493 | 0.000407 | 0.299585 | 0.000418 | 0.304100 | -2.833394 | 0.262557 | 32666 |
| CH3 | -7.415403 | 0.000733 | 0.483494 | 0.000739 | 0.490800 | -4.584446 | 0.463978 | 164563 |
| CH3Cl | -22.512288 | 0.002038 | 0.618541 | 0.002077 | 0.631000 | -7.818214 | 1.303594 | 14867432 |
| CH4 | -8.094119 | 0.000507 | 0.662210 | 0.000517 | 0.670300 | -5.076674 | 0.324265 | 1872343 |
| CN | -15.511895 | 0.000794 | 0.281595 | 0.000817 | 0.288800 | -4.521172 | 0.512399 | 4111066 |
| CO | -21.740734 | 0.000859 | 0.407845 | 0.000910 | 0.413700 | -3.673902 | 0.571331 | 3069921 |
| CO2 | -37.835298 | 0.002356 | 0.601428 | 0.002427 | 0.621400 | -12.532638 | 1.522941 | 10668509 |
| CS | -15.822427 | 0.001073 | 0.266345 | 0.001105 | 0.274000 | -4.803354 | 0.693625 | 4545205 |
| Cl2 | -30.012216 | 0.001912 | 0.088540 | 0.002064 | 0.094000 | -3.426197 | 1.295187 | 10038408 |
| ClF | -39.245174 | 0.002160 | 0.088654 | 0.002227 | 0.100100 | -7.182356 | 1.397462 | 12928114 |
| ClO | -30.954136 | 0.001757 | 0.091317 | 0.001822 | 0.104700 | -8.398101 | 1.143378 | 12144026 |
| F2 | -48.445320 | 0.002051 | 0.055957 | 0.002184 | 0.062200 | -3.917423 | 1.370273 | 5326459 |
| H2CO | -22.916768 | 0.001622 | 0.583878 | 0.001650 | 0.596700 | -8.045842 | 1.035418 | 11136605 |
| H2O | -17.258077 | 0.000196 | 0.357095 | 0.000348 | 0.371900 | -9.290509 | 0.218178 | 109105 |
| H2O2 | -33.210332 | 0.002973 | 0.408368 | 0.003028 | 0.429400 | -13.197551 | 1.900072 | 10985101 |
| H2S | -11.410339 | 0.000216 | 0.286164 | 0.000328 | 0.292000 | -3.662245 | 0.205664 | 256788 |
| H3COH | -24.130840 | 0.000815 | 0.797949 | 0.000869 | 0.818700 | -13.021543 | 0.545607 | 17678584 |
| H3CSH | -18.297173 | 0.002210 | 0.741090 | 0.002226 | 0.757000 | -9.983954 | 1.396599 | 16397010 |
| HCN | -16.219231 | 0.001067 | 0.488930 | 0.001084 | 0.496900 | -5.001235 | 0.680359 | 5180719 |
| HCO | -22.263419 | 0.001572 | 0.430530 | 0.001601 | 0.444700 | -8.891761 | 1.004345 | 12216859 |
| HCl | -15.630285 | 0.000882 | 0.168446 | 0.000964 | 0.171000 | -1.602747 | 0.605229 | 97332 |
| HF | -24.908712 | 0.000747 | 0.214030 | 0.000835 | 0.226100 | -7.574232 | 0.524267 | 27889 |
| HOCl | -31.616639 | 0.002357 | 0.253819 | 0.002406 | 0.264700 | -6.827851 | 1.509663 | 17238463 |
| Li2 | -0.431197 | 0.000014 | 0.038543 | 0.000015 | 0.038900 | -0.224216 | 0.009263 | 20 |
| LiF | -24.607924 | 0.000805 | 0.216915 | 0.000888 | 0.222000 | -3.190759 | 0.557103 | 28554 |
| LiH | -0.788570 | 0.000027 | 0.092242 | 0.000028 | 0.092430 | -0.117848 | 0.017467 | 42 |
| N2 | -19.949524 | 0.000705 | 0.352738 | 0.000778 | 0.364600 | -7.443594 | 0.488192 | 1768856 |
| N2H4 | -22.264424 | 0.000801 | 0.667636 | 0.000867 | 0.699600 | -20.057903 | 0.543954 | 14198240 |
| NH | -10.425639 | 0.000387 | 0.127246 | 0.000421 | 0.133500 | -3.924735 | 0.264033 | 33361 |
| NH2 | -11.079829 | 0.000701 | 0.281434 | 0.000720 | 0.290400 | -5.625967 | 0.451810 | 67055 |
| NH3 | -11.758725 | 0.000294 | 0.460330 | 0.000337 | 0.475500 | -9.519450 | 0.211690 | 456987 |
| NO | -25.931221 | 0.001273 | 0.231847 | 0.001315 | 0.244500 | -7.940176 | 0.825427 | 10368223 |
| Na2 | -0.390449 | 0.000037 | 0.026388 | 0.000046 | 0.026800 | -0.258761 | 0.029155 | 42 |
| NaCl | -15.303432 | 0.001280 | 0.159563 | 0.001338 | 0.157400 | 1.357367 | 0.839496 | 80657 |
| O2 | -31.985779 | 0.001232 | 0.183816 | 0.001359 | 0.192400 | -5.386395 | 0.852844 | 11523007 |
| OH | -16.565232 | 0.000569 | 0.164250 | 0.000637 | 0.170200 | -3.733473 | 0.399660 | 30153 |
| P2 | -13.120376 | 0.001124 | 0.175172 | 0.001174 | 0.186000 | -6.794374 | 0.736836 | 6278737 |
| PH2 | -7.711953 | 0.000628 | 0.239350 | 0.000651 | 0.244000 | -2.918033 | 0.408342 | 118456 |
| PH3 | -8.349229 | 0.000333 | 0.376626 | 0.000374 | 0.389000 | -7.764844 | 0.234377 | 606056 |
| S2 | -20.403220 | 0.001615 | 0.154872 | 0.001689 | 0.164000 | -5.727888 | 1.059555 | 11723081 |
| SO | -26.208035 | 0.001912 | 0.182880 | 0.001949 | 0.200700 | -11.182322 | 1.223248 | 10576126 |
| SO2 | -42.298542 | 0.003073 | 0.372405 | 0.003136 | 0.414400 | -26.352288 | 1.967774 | 10602735 |
| Si2 | -7.645622 | 0.000477 | 0.115481 | 0.000507 | 0.121000 | -3.463014 | 0.318418 | 2061669 |
| Si2H6 | -11.372804 | 0.001734 | 0.842660 | 0.001743 | 0.849000 | -3.978605 | 1.093720 | 12297841 |
| SiH2_1A1 | -5.007868 | 0.000444 | 0.242796 | 0.000453 | 0.243000 | -0.127880 | 0.284098 | 32755 |
| SiH2_3B1 | -4.974600 | 0.000423 | 0.209528 | 0.000432 | 0.210000 | -0.295994 | 0.270890 | 26983 |
| SiH3 | -5.623635 | 0.000182 | 0.358563 | 0.000202 | 0.363000 | -2.784482 | 0.126517 | 418101 |
| SiH4 | -6.277334 | 0.000611 | 0.512261 | 0.000617 | 0.515000 | -1.718715 | 0.387297 | 3474506 |
| SiO | -19.963125 | 0.001051 | 0.297073 | 0.001093 | 0.306700 | -6.040980 | 0.685650 | 4210107 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 6.18 | 0.84 | -6.13 | 4.87 | 0.55 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
R scripts and data
2020-07-13 02:23:59 +02:00
Optimal mu data
2020-07-13 12:38:20 +02:00
***** MAD = 6.18 +/- 0.84
R scripts and data
2020-07-13 02:23:59 +02:00
*** FCI
More data
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: dz-cipsi-inf
FCI results
2020-08-03 17:39:05 +02:00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.000525 | 0.000000 | 0.000000 | 0.000000 | | | |
| C | -5.409599 | 0.000005 | 0.000000 | 0.000008 | | | |
| Cl | -14.874672 | 0.000003 | 0.000000 | 0.000004 | | | |
| F | -24.092714 | 0.000002 | 0.000000 | 0.000003 | | | |
| H | -0.499045 | 0.000000 | | 0.000000 | | | |
| Li | -0.195611 | 0.000000 | | 0.000000 | | | |
| N | -9.760495 | 0.000004 | 0.000000 | 0.000006 | | | |
| Na | -0.174227 | 0.000000 | | 0.000000 | | | |
| O | -15.830021 | 0.000005 | 0.000000 | 0.000007 | | | |
| P | -6.442099 | 0.000004 | 0.000000 | 0.000006 | | | |
| S | -10.064311 | 0.000002 | 0.000000 | 0.000002 | | | |
| Si | -3.747833 | 0.000004 | 0.000000 | 0.000005 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.553657 | 0.000020 | 0.054087 | 0.000020 | 0.079400 | -15.884299 | 0.012745 |
| C2H2 | -12.406315 | 0.000001 | 0.589027 | 0.000011 | 0.642400 | -33.492129 | 0.006743 |
| C2H4 | -13.654309 | 0.000006 | 0.838930 | 0.000012 | 0.899000 | -37.694551 | 0.007803 |
| C2H6 | -14.883546 | 0.000042 | 1.070077 | 0.000043 | 1.136900 | -41.932051 | 0.027188 |
| CH | -6.030934 | 0.000018 | 0.122290 | 0.000018 | 0.133900 | -7.285247 | 0.011601 |
| CH2_1A1 | -6.674394 | 0.000001 | 0.266704 | 0.000005 | 0.288900 | -13.927911 | 0.003396 |
| CH2_3B1 | -6.693528 | 0.000006 | 0.285839 | 0.000008 | 0.304100 | -11.459136 | 0.005163 |
| CH3 | -7.368566 | 0.000005 | 0.461832 | 0.000007 | 0.490800 | -18.177798 | 0.004427 |
| CH3Cl | -22.365840 | 0.000001 | 0.584434 | 0.000006 | 0.631000 | -29.220712 | 0.003816 |
| CH4 | -8.040305 | 0.000000 | 0.634525 | 0.000005 | 0.670300 | -22.449252 | 0.003365 |
| CN | -15.420598 | 0.000003 | 0.250504 | 0.000007 | 0.288800 | -24.031255 | 0.004544 |
| CO | -21.620628 | 0.000002 | 0.381008 | 0.000008 | 0.413700 | -20.514513 | 0.004735 |
| CO2 | -37.628607 | 0.000059 | 0.558965 | 0.000060 | 0.621400 | -39.178355 | 0.037402 |
| CS | -15.715859 | 0.000007 | 0.241949 | 0.000009 | 0.274000 | -20.112329 | 0.005672 |
| Cl2 | -29.813093 | 0.000027 | 0.063750 | 0.000028 | 0.094000 | -18.982410 | 0.017322 |
| ClF | -39.034069 | 0.000003 | 0.066683 | 0.000005 | 0.100100 | -20.969596 | 0.003000 |
| ClO | -30.770680 | 0.000045 | 0.065986 | 0.000045 | 0.104700 | -24.293159 | 0.028395 |
| F2 | -48.220437 | 0.000013 | 0.035009 | 0.000014 | 0.062200 | -17.062405 | 0.008592 |
| H2CO | -22.787835 | 0.000007 | 0.550124 | 0.000010 | 0.596700 | -29.226623 | 0.006371 |
| H2O | -17.164687 | 0.000002 | 0.336575 | 0.000005 | 0.371900 | -22.166891 | 0.003427 |
| H2O2 | -33.028440 | 0.000005 | 0.370306 | 0.000011 | 0.429400 | -37.081794 | 0.007070 |
| H2S | -11.328294 | 0.000005 | 0.265892 | 0.000005 | 0.292000 | -16.382937 | 0.003348 |
| H3COH | -23.991233 | 0.000031 | 0.755432 | 0.000032 | 0.818700 | -39.701171 | 0.019791 |
| H3CSH | -18.167969 | 0.000012 | 0.697878 | 0.000013 | 0.757000 | -37.099583 | 0.008264 |
| HCN | -16.117018 | 0.000010 | 0.447879 | 0.000012 | 0.496900 | -30.761212 | 0.007333 |
| HCO | -22.143045 | 0.000045 | 0.404380 | 0.000045 | 0.444700 | -25.301260 | 0.028375 |
| HCl | -15.530706 | 0.000002 | 0.156989 | 0.000004 | 0.171000 | -8.791842 | 0.002203 |
| HF | -24.794339 | 0.000004 | 0.202580 | 0.000004 | 0.226100 | -14.759161 | 0.002800 |
| HOCl | -31.423913 | 0.000024 | 0.220175 | 0.000024 | 0.264700 | -27.940178 | 0.015246 |
| Li2 | -0.429044 | 0.000060 | 0.037821 | 0.000060 | 0.038900 | -0.676813 | 0.037575 |
| LiF | -24.483187 | 0.000002 | 0.194861 | 0.000003 | 0.222000 | -17.029906 | 0.001685 |
| LiH | -0.779445 | 0.000017 | 0.084788 | 0.000017 | 0.092430 | -4.795199 | 0.010737 |
| N2 | -19.835407 | 0.000003 | 0.314416 | 0.000009 | 0.364600 | -31.491175 | 0.005555 |
| N2H4 | -22.128406 | 0.000214 | 0.611234 | 0.000214 | 0.699600 | -55.450386 | 0.134476 |
| NH | -10.374951 | 0.000002 | 0.115411 | 0.000005 | 0.133500 | -11.351160 | 0.002996 |
| NH2 | -11.017001 | 0.000005 | 0.258415 | 0.000006 | 0.290400 | -20.070801 | 0.004039 |
| NH3 | -11.686444 | 0.000000 | 0.428812 | 0.000004 | 0.475500 | -29.296879 | 0.002613 |
| NO | -25.793826 | 0.000129 | 0.203309 | 0.000129 | 0.244500 | -25.847639 | 0.080893 |
| Na2 | -0.381534 | 0.000022 | 0.033081 | 0.000022 | 0.026800 | 3.941120 | 0.013579 |
| NaCl | -15.184794 | 0.000001 | 0.135896 | 0.000003 | 0.157400 | -13.493887 | 0.001872 |
| O2 | -31.816772 | 0.000121 | 0.156729 | 0.000121 | 0.192400 | -22.383702 | 0.076130 |
| OH | -16.481149 | 0.000002 | 0.152082 | 0.000005 | 0.170200 | -11.369113 | 0.003281 |
| P2 | -13.023495 | 0.000001 | 0.139297 | 0.000008 | 0.186000 | -29.306650 | 0.005094 |
| PH2 | -7.657876 | 0.000002 | 0.217687 | 0.000004 | 0.244000 | -16.511897 | 0.002734 |
| PH3 | -8.286027 | 0.000000 | 0.346793 | 0.000004 | 0.389000 | -26.485578 | 0.002548 |
| S2 | -20.256068 | 0.000060 | 0.127446 | 0.000060 | 0.164000 | -22.938239 | 0.037658 |
| SO | -26.048352 | 0.000018 | 0.154020 | 0.000018 | 0.200700 | -29.292418 | 0.011468 |
| SO2 | -42.028516 | 0.000227 | 0.304162 | 0.000227 | 0.414400 | -69.175360 | 0.142590 |
| Si2 | -7.591467 | 0.000007 | 0.095801 | 0.000010 | 0.121000 | -15.812907 | 0.006403 |
| Si2H6 | -11.270422 | 0.000246 | 0.780484 | 0.000246 | 0.849000 | -42.994362 | 0.154309 |
| SiH2_1A1 | -4.968425 | 0.000005 | 0.222501 | 0.000006 | 0.243000 | -12.863146 | 0.003838 |
| SiH2_3B1 | -4.938797 | 0.000006 | 0.192874 | 0.000007 | 0.210000 | -10.746899 | 0.004274 |
| SiH3 | -5.578078 | 0.000000 | 0.333109 | 0.000004 | 0.363000 | -18.756914 | 0.002380 |
| SiH4 | -6.222956 | 0.000004 | 0.478942 | 0.000006 | 0.515000 | -22.626643 | 0.003517 |
| SiO | -19.838066 | 0.000008 | 0.260212 | 0.000010 | 0.306700 | -29.171779 | 0.006358 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | 23.63 | 0.04 | -23.49 | 12.81 | 0.04 | | |
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 23.62
Rewriting
2020-06-24 00:14:18 +02:00
**** QMC with Jastrow
More data
2020-06-12 00:57:41 +02:00
***** Table
#+NAME: dz-dmc-inf
ndet
2020-07-30 11:22:10 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| Be | -1.007625 | 0.000014 | 0.000000 | 0.000020 | | | | 21 |
| C | -5.431715 | 0.000065 | 0.000000 | 0.000092 | | | | 267 |
| Cl | -14.962307 | 0.000256 | 0.000000 | 0.000362 | | | | 10252 |
| F | -24.193487 | 0.000257 | 0.000000 | 0.000363 | | | | 4775 |
| H | -0.499996 | 0.000007 | 0.000000 | 0.000010 | | | | 1 |
| Li | -0.196329 | 0.000004 | 0.000000 | 0.000006 | | | | 1 |
| N | -9.798226 | 0.000105 | 0.000000 | 0.000149 | | | | 538 |
| Na | -0.182136 | 0.000008 | 0.000000 | 0.000011 | | | | 1 |
| O | -15.900621 | 0.000176 | 0.000000 | 0.000249 | | | | 2191 |
| P | -6.472697 | 0.000089 | 0.000000 | 0.000126 | | | | 940 |
| S | -10.124922 | 0.000191 | 0.000000 | 0.000271 | | | | 5694 |
| Si | -3.765137 | 0.000063 | 0.000000 | 0.000089 | | | | 467 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| BeH | -1.579924 | 0.000058 | 0.072304 | 0.000060 | 0.079400 | -4.452718 | 0.037652 | 224 |
| C2H2 | -12.491177 | 0.001978 | 0.627755 | 0.001982 | 0.642400 | -9.189949 | 1.243661 | 6379033 |
| C2H4 | -13.747858 | 0.002165 | 0.884445 | 0.002169 | 0.899000 | -9.133250 | 1.360919 | 10591776 |
| C2H6 | -14.980890 | 0.002993 | 1.117486 | 0.002996 | 1.136900 | -12.182781 | 1.880250 | 17334909 |
| CH | -6.063309 | 0.000142 | 0.131598 | 0.000156 | 0.133900 | -1.444348 | 0.098110 | 4424 |
| CH2_1A1 | -6.715937 | 0.000274 | 0.284230 | 0.000282 | 0.288900 | -2.930337 | 0.176733 | 33542 |
| CH2_3B1 | -6.730926 | 0.000247 | 0.299220 | 0.000256 | 0.304100 | -3.062465 | 0.160633 | 30834 |
| CH3 | -7.415930 | 0.000433 | 0.484228 | 0.000439 | 0.490800 | -4.124162 | 0.275260 | 166447 |
| CH3Cl | -22.511728 | 0.003261 | 0.617719 | 0.003272 | 0.631000 | -8.333880 | 2.053169 | 15590288 |
| CH4 | -8.092352 | 0.001733 | 0.660654 | 0.001735 | 0.670300 | -6.052881 | 1.088669 | 3122549 |
| CN | -15.511536 | 0.001716 | 0.281595 | 0.001721 | 0.288800 | -4.521091 | 1.079775 | 4176099 |
| CO | -21.740502 | 0.002046 | 0.408166 | 0.002055 | 0.413700 | -3.472682 | 1.289362 | 3213703 |
| CO2 | -37.838828 | 0.001777 | 0.605871 | 0.001812 | 0.621400 | -9.744893 | 1.137305 | 14178168 |
| CS | -15.809393 | 0.002280 | 0.252755 | 0.002289 | 0.274000 | -13.331407 | 1.436248 | 4718077 |
| Cl2 | -30.006770 | 0.001417 | 0.082156 | 0.001507 | 0.094000 | -7.432073 | 0.945753 | 12989304 |
| ClF | -39.247103 | 0.001471 | 0.091309 | 0.001515 | 0.100100 | -5.516449 | 0.950520 | 12655275 |
| ClO | -30.948491 | 0.002849 | 0.085563 | 0.002866 | 0.104700 | -12.008590 | 1.798595 | 10324859 |
| F2 | -48.437580 | 0.002788 | 0.050606 | 0.002835 | 0.062200 | -7.275352 | 1.779096 | 8302442 |
| H2CO | -22.914591 | 0.002667 | 0.582263 | 0.002674 | 0.596700 | -9.059348 | 1.677865 | 10264703 |
| H2O | -17.257153 | 0.000554 | 0.356541 | 0.000582 | 0.371900 | -9.637832 | 0.365219 | 99885 |
| H2O2 | -33.210861 | 0.001813 | 0.409628 | 0.001847 | 0.429400 | -12.406998 | 1.158935 | 10320031 |
| H2S | -11.410576 | 0.000694 | 0.285663 | 0.000720 | 0.292000 | -3.976713 | 0.451833 | 259286 |
| H3COH | -24.133288 | 0.001467 | 0.800970 | 0.001480 | 0.818700 | -11.126046 | 0.928505 | 16358119 |
| H3CSH | -18.293307 | 0.003131 | 0.736687 | 0.003138 | 0.757000 | -12.746473 | 1.969176 | 18413076 |
| HCN | -16.216313 | 0.002143 | 0.486376 | 0.002146 | 0.496900 | -6.603748 | 1.346757 | 8167342 |
| HCO | -22.262328 | 0.002545 | 0.429996 | 0.002552 | 0.444700 | -9.226696 | 1.601523 | 12334847 |
| HCl | -15.630053 | 0.000503 | 0.167751 | 0.000564 | 0.171000 | -2.039062 | 0.354034 | 152328 |
| HF | -24.908111 | 0.000426 | 0.214628 | 0.000498 | 0.226100 | -7.198764 | 0.312367 | 49030 |
| HOCl | -31.608392 | 0.001374 | 0.245468 | 0.001409 | 0.264700 | -12.068155 | 0.883968 | 10067128 |
| Li2 | -0.431300 | 0.000009 | 0.038642 | 0.000012 | 0.038900 | -0.162060 | 0.007643 | 10 |
| LiF | -24.606552 | 0.000507 | 0.216736 | 0.000568 | 0.222000 | -3.303261 | 0.356414 | 51591 |
| LiH | -0.788098 | 0.000017 | 0.091774 | 0.000019 | 0.092430 | -0.411737 | 0.011790 | 22 |
| N2 | -19.949099 | 0.001829 | 0.352648 | 0.001841 | 0.364600 | -7.499767 | 1.155305 | 2993655 |
| N2H4 | -22.254991 | 0.001486 | 0.658557 | 0.001501 | 0.699600 | -25.754667 | 0.941605 | 13236879 |
| NH | -10.425927 | 0.000232 | 0.127706 | 0.000255 | 0.133500 | -3.635724 | 0.159726 | 11288 |
| NH2 | -11.079579 | 0.000445 | 0.281362 | 0.000457 | 0.290400 | -5.671417 | 0.286744 | 128829 |
| NH3 | -11.758534 | 0.000858 | 0.460322 | 0.000865 | 0.475500 | -9.524365 | 0.542585 | 913595 |
| NO | -25.925608 | 0.002478 | 0.226761 | 0.002487 | 0.244500 | -11.131121 | 1.560528 | 10184650 |
| Na2 | -0.390694 | 0.000021 | 0.026422 | 0.000027 | 0.026800 | -0.237078 | 0.016780 | 10 |
| NaCl | -15.300352 | 0.001292 | 0.155910 | 0.001317 | 0.157400 | -0.935284 | 0.826560 | 102321 |
| O2 | -31.978613 | 0.002212 | 0.177370 | 0.002240 | 0.192400 | -9.431204 | 1.405783 | 10258769 |
| OH | -16.563942 | 0.000322 | 0.163325 | 0.000367 | 0.170200 | -4.313827 | 0.230286 | 31287 |
| P2 | -13.109626 | 0.002003 | 0.164231 | 0.002011 | 0.186000 | -13.660387 | 1.262016 | 6057350 |
| PH2 | -7.712455 | 0.000403 | 0.239766 | 0.000413 | 0.244000 | -2.656750 | 0.259404 | 199003 |
| PH3 | -8.350324 | 0.000878 | 0.377640 | 0.000883 | 0.389000 | -7.128757 | 0.553934 | 830507 |
| S2 | -20.401043 | 0.002564 | 0.151199 | 0.002593 | 0.164000 | -8.032937 | 1.626850 | 10271330 |
| SO | -26.212229 | 0.002411 | 0.186686 | 0.002425 | 0.200700 | -8.794218 | 1.521950 | 10836590 |
| SO2 | -42.290926 | 0.002157 | 0.364762 | 0.002194 | 0.414400 | -31.148522 | 1.377029 | 10425047 |
| Si2 | -7.640979 | 0.000961 | 0.110705 | 0.000969 | 0.121000 | -6.460521 | 0.608056 | 2113836 |
| Si2H6 | -11.365871 | 0.002677 | 0.835623 | 0.002680 | 0.849000 | -8.394027 | 1.681992 | 13174386 |
| SiH2_1A1 | -5.006581 | 0.000257 | 0.241453 | 0.000265 | 0.243000 | -0.970756 | 0.166341 | |
| SiH2_3B1 | -4.974331 | 0.000249 | 0.209203 | 0.000258 | 0.210000 | -0.499925 | 0.161639 | |
| SiH3 | -5.624316 | 0.000625 | 0.359192 | 0.000629 | 0.363000 | -2.389674 | 0.394463 | 435225 |
| SiH4 | -6.276132 | 0.001187 | 0.511013 | 0.001189 | 0.515000 | -2.502072 | 0.746197 | 2954175 |
| SiO | -19.954964 | 0.002217 | 0.289206 | 0.002225 | 0.306700 | -10.977712 | 1.396411 | 4457124 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 7.38 | 1.08 | -7.38 | 5.67 | 0.68 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
More data
2020-06-12 00:57:41 +02:00
Rewriting
2020-06-24 00:14:18 +02:00
***** MAD = 7.38 +/- 1.08
Optimal mu data
2020-07-13 12:38:20 +02:00
*** Optimal mu
**** QMC with Jastrow
***** Table
#+NAME: dz-dmc-opt
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
add missing figures
2020-07-23 02:16:31 +02:00
| Be | -1.007961 | 0.000022 | 0.000000 | 0.000031 | | | |
| C | -5.432014 | 0.000206 | 0.000000 | 0.000291 | | | |
| Cl | -14.962307 | 0.000512 | 0.000000 | 0.000724 | | | |
| F | -24.194931 | 0.000739 | 0.000000 | 0.001045 | | | |
| H | -0.500031 | 0.000036 | 0.000000 | 0.000051 | | | |
| Li | -0.196348 | 0.000020 | 0.000000 | 0.000028 | | | |
| N | -9.798642 | 0.000312 | 0.000000 | 0.000441 | | | |
| Na | -0.182144 | 0.000028 | 0.000000 | 0.000039 | | | |
| O | -15.901711 | 0.000538 | 0.000000 | 0.000761 | | | |
| P | -6.472749 | 0.000369 | 0.000000 | 0.000522 | | | |
| S | -10.124922 | 0.000382 | 0.000000 | 0.000540 | | | |
| Si | -3.765137 | 0.000126 | 0.000000 | 0.000178 | | | |
Optimal mu data
2020-07-13 12:38:20 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------|
add missing figures
2020-07-23 02:16:31 +02:00
| BeH | -1.580516 | 0.000407 | 0.072524 | 0.000409 | 0.079400 | -4.314947 | 0.256635 |
| C2H2 | -12.497801 | 0.001694 | 0.633712 | 0.001745 | 0.642400 | -5.451619 | 1.094747 |
| C2H4 | -13.749665 | 0.003523 | 0.885514 | 0.003550 | 0.899000 | -8.462788 | 2.227753 |
| C2H6 | -14.986262 | 0.003724 | 1.122049 | 0.003753 | 1.136900 | -9.319339 | 2.355190 |
| CH | -6.064142 | 0.000457 | 0.132097 | 0.000503 | 0.133900 | -1.131338 | 0.315606 |
| CH2_1A1 | -6.716895 | 0.001010 | 0.284820 | 0.001033 | 0.288900 | -2.560366 | 0.648276 |
| CH2_3B1 | -6.731543 | 0.000876 | 0.299468 | 0.000903 | 0.304100 | -2.906815 | 0.566781 |
| CH3 | -7.416230 | 0.000531 | 0.484123 | 0.000580 | 0.490800 | -4.189759 | 0.363707 |
| CH3Cl | -22.512392 | 0.004245 | 0.617978 | 0.004282 | 0.631000 | -8.171121 | 2.686994 |
| CH4 | -8.095023 | 0.000712 | 0.662886 | 0.000755 | 0.670300 | -4.652422 | 0.473859 |
| CN | -15.513658 | 0.001488 | 0.283003 | 0.001534 | 0.288800 | -3.637926 | 0.962760 |
| CO | -21.742290 | 0.001696 | 0.408566 | 0.001792 | 0.413700 | -3.221762 | 1.124209 |
| CO2 | -37.838828 | 0.003554 | 0.603393 | 0.003719 | 0.621400 | -11.299761 | 2.333710 |
| CS | -15.822821 | 0.002003 | 0.265885 | 0.002050 | 0.274000 | -5.091993 | 1.286195 |
| Cl2 | -30.015282 | 0.004435 | 0.090668 | 0.004552 | 0.094000 | -2.090801 | 2.856122 |
| ClF | -39.247103 | 0.002942 | 0.089865 | 0.003076 | 0.100100 | -6.422439 | 1.930442 |
| ClO | -30.955721 | 0.003402 | 0.091703 | 0.003482 | 0.104700 | -8.155936 | 2.184944 |
| F2 | -48.445326 | 0.004050 | 0.055464 | 0.004311 | 0.062200 | -4.226845 | 2.705490 |
| H2CO | -22.917150 | 0.003311 | 0.583364 | 0.003361 | 0.596700 | -8.368473 | 2.109226 |
| H2O | -17.259143 | 0.001461 | 0.357370 | 0.001559 | 0.371900 | -9.117846 | 0.978175 |
| H2O2 | -33.212019 | 0.004670 | 0.408535 | 0.004793 | 0.429400 | -13.092808 | 3.007386 |
| H2S | -11.410615 | 0.000390 | 0.285631 | 0.000551 | 0.292000 | -3.996862 | 0.345646 |
| H3COH | -24.133288 | 0.002934 | 0.799440 | 0.002993 | 0.818700 | -12.086094 | 1.878439 |
| H3CSH | -18.299331 | 0.004557 | 0.742272 | 0.004580 | 0.757000 | -9.242030 | 2.873786 |
| HCN | -16.220753 | 0.001826 | 0.490066 | 0.001864 | 0.496900 | -4.288152 | 1.169733 |
| HCO | -22.267303 | 0.003310 | 0.433548 | 0.003360 | 0.444700 | -6.997992 | 2.108374 |
| HCl | -15.630371 | 0.001893 | 0.168033 | 0.001961 | 0.171000 | -1.861759 | 1.230832 |
| HF | -24.910464 | 0.001192 | 0.215502 | 0.001403 | 0.226100 | -6.650163 | 0.880384 |
| HOCl | -31.616696 | 0.004825 | 0.252648 | 0.004882 | 0.264700 | -7.563064 | 3.063237 |
| Li2 | -0.431467 | 0.000036 | 0.038771 | 0.000054 | 0.038900 | -0.081074 | 0.033797 |
| LiF | -24.608829 | 0.001551 | 0.217551 | 0.001718 | 0.222000 | -2.792043 | 1.078202 |
| LiH | -0.788766 | 0.000031 | 0.092387 | 0.000051 | 0.092430 | -0.027234 | 0.032164 |
| N2 | -19.952486 | 0.001049 | 0.355202 | 0.001220 | 0.364600 | -5.897402 | 0.765867 |
| N2H4 | -22.269902 | 0.004249 | 0.672494 | 0.004297 | 0.699600 | -17.009600 | 2.696656 |
| NH | -10.426484 | 0.000798 | 0.127811 | 0.000857 | 0.133500 | -3.570030 | 0.537873 |
| NH2 | -11.080989 | 0.001362 | 0.282285 | 0.001399 | 0.290400 | -5.092432 | 0.877951 |
| NH3 | -11.760519 | 0.000387 | 0.461784 | 0.000509 | 0.475500 | -8.606864 | 0.319341 |
| NO | -25.934535 | 0.002075 | 0.234182 | 0.002166 | 0.244500 | -6.474585 | 1.359089 |
| Na2 | -0.391131 | 0.000182 | 0.026842 | 0.000190 | 0.026800 | 0.026606 | 0.119431 |
| NaCl | -15.311160 | 0.005178 | 0.166709 | 0.005204 | 0.157400 | 5.841616 | 3.265410 |
| O2 | -31.985878 | 0.002795 | 0.182456 | 0.002995 | 0.192400 | -6.239834 | 1.879206 |
| OH | -16.565762 | 0.001070 | 0.164020 | 0.001198 | 0.170200 | -3.878012 | 0.751604 |
| P2 | -13.121588 | 0.002097 | 0.176091 | 0.002223 | 0.186000 | -6.218310 | 1.395126 |
| PH2 | -7.712455 | 0.000806 | 0.239644 | 0.000890 | 0.244000 | -2.733308 | 0.558170 |
| PH3 | -8.350324 | 0.001756 | 0.377482 | 0.001798 | 0.389000 | -7.227535 | 1.128051 |
| S2 | -20.403404 | 0.003266 | 0.153560 | 0.003354 | 0.164000 | -6.551142 | 2.104834 |
| SO | -26.212229 | 0.004822 | 0.185596 | 0.004867 | 0.200700 | -9.477848 | 3.054048 |
| SO2 | -42.299895 | 0.006613 | 0.371551 | 0.006711 | 0.414400 | -26.888239 | 4.211229 |
| Si2 | -7.645723 | 0.000950 | 0.115449 | 0.000983 | 0.121000 | -3.483371 | 0.616780 |
| Si2H6 | -11.373081 | 0.003867 | 0.842621 | 0.003881 | 0.849000 | -4.002573 | 2.435465 |
| SiH2_1A1 | -5.007910 | 0.000865 | 0.242711 | 0.000877 | 0.243000 | -0.181413 | 0.550475 |
| SiH2_3B1 | -4.974640 | 0.000755 | 0.209441 | 0.000769 | 0.210000 | -0.350464 | 0.482646 |
| SiH3 | -5.624316 | 0.001250 | 0.359086 | 0.001261 | 0.363000 | -2.456074 | 0.791270 |
| SiH4 | -6.277692 | 0.000996 | 0.512431 | 0.001014 | 0.515000 | -1.612261 | 0.636414 |
| SiO | -19.963415 | 0.001961 | 0.296567 | 0.002038 | 0.306700 | -6.358308 | 1.278744 |
Optimal mu data
2020-07-13 12:38:20 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 5.85 | 1.75 | -5.63 | 4.79 | 1.11 | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
Optimal mu data
2020-07-13 12:38:20 +02:00
add missing figures
2020-07-23 02:16:31 +02:00
***** MAD = 5.85 +/- 1.75
Removed F2
2020-08-08 00:51:39 +02:00
** VTZ
R scripts and data
2020-07-13 02:23:59 +02:00
*** CCSD(T)
updated data
2020-06-08 01:23:18 +02:00
**** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-ccsdt
updated data
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.008436 | | | |
| C | -5.427472 | | | |
| Cl | -14.945398 | | | |
| F | -24.163293 | | | |
| H | -0.499043 | | | |
| Li | -0.196093 | | | |
| N | -9.790590 | | | |
| Na | -0.181799 | | | |
| O | -15.882204 | | | |
| P | -6.468767 | | | |
| S | -10.115047 | | | |
| Si | -3.762765 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.581711 | 0.074232 | 0.079400 | -3.242985 |
| C2H2 | -12.478674 | 0.625645 | 0.642400 | -10.513868 |
| C2H4 | -13.727519 | 0.876404 | 0.899000 | -14.179031 |
| C2H6 | -14.960797 | 1.111596 | 1.136900 | -15.878341 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.056141 | 0.129627 | 0.133900 | -2.681602 |
updated data
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.705994 | 0.280436 | 0.288900 | -5.311028 |
| CH2_3B1 | -6.722273 | 0.296716 | 0.304100 | -4.633521 |
| CH3 | -7.404435 | 0.479834 | 0.490800 | -6.880995 |
| CH3Cl | -22.480675 | 0.610676 | 0.631000 | -12.753600 |
| CH4 | -8.080865 | 0.657222 | 0.670300 | -8.206828 |
| CN | -15.488160 | 0.270098 | 0.288800 | -11.735518 |
| CO | -21.710194 | 0.400519 | 0.413700 | -8.271300 |
| CO2 | -37.788022 | 0.596143 | 0.621400 | -15.849245 |
| CS | -15.802251 | 0.259732 | 0.274000 | -8.953503 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.974170 | 0.083373 | 0.094000 | -6.668402 |
| ClF | -39.196743 | 0.088052 | 0.100100 | -7.560187 |
| ClO | -30.917944 | 0.090342 | 0.104700 | -9.010093 |
updated data
2020-06-08 01:23:18 +02:00
| F2 | -48.379472 | 0.052887 | 0.062200 | -5.843976 |
| H2CO | -22.885687 | 0.577926 | 0.596700 | -11.781052 |
| H2O | -17.231656 | 0.351366 | 0.371900 | -12.885154 |
| H2O2 | -33.161842 | 0.399349 | 0.429400 | -18.857479 |
| H2S | -11.395638 | 0.282505 | 0.292000 | -5.958152 |
| H3COH | -24.096496 | 0.790649 | 0.818700 | -17.602030 |
| H3CSH | -18.271027 | 0.732336 | 0.757000 | -15.476709 |
| HCN | -16.195829 | 0.478724 | 0.496900 | -11.405350 |
| HCO | -22.235478 | 0.426760 | 0.444700 | -11.257525 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.609599 | 0.165158 | 0.171000 | -3.665860 |
updated data
2020-06-08 01:23:18 +02:00
| HF | -24.873550 | 0.211214 | 0.226100 | -9.341166 |
| HOCl | -31.571555 | 0.244910 | 0.264700 | -12.418209 |
| Li2 | -0.431324 | 0.039137 | 0.038900 | 0.148744 |
| LiF | -24.571797 | 0.212411 | 0.222000 | -6.016966 |
| LiH | -0.786075 | 0.090939 | 0.092430 | -0.935801 |
| N2 | -19.923964 | 0.342783 | 0.364600 | -13.690245 |
| N2H4 | -22.232092 | 0.654740 | 0.699600 | -28.150360 |
| NH | -10.413905 | 0.124271 | 0.133500 | -5.791039 |
| NH2 | -11.064019 | 0.275343 | 0.290400 | -9.448561 |
| NH3 | -11.740597 | 0.452878 | 0.475500 | -14.195353 |
| NO | -25.898524 | 0.225730 | 0.244500 | -11.778343 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.390139 | 0.026540 | 0.026800 | -0.163335 |
| NaCl | -15.275523 | 0.148325 | 0.157400 | -5.694556 |
updated data
2020-06-08 01:23:18 +02:00
| O2 | -31.942255 | 0.177847 | 0.192400 | -9.131896 |
| OH | -16.541168 | 0.159921 | 0.170200 | -6.450081 |
| P2 | -13.102262 | 0.164729 | 0.186000 | -13.347871 |
| PH2 | -7.703585 | 0.236733 | 0.244000 | -4.560283 |
| PH3 | -8.339517 | 0.373622 | 0.389000 | -9.650012 |
| S2 | -20.378843 | 0.148748 | 0.164000 | -9.570940 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.182182 | 0.184931 | 0.200700 | -9.895046 |
| SO2 | -42.259095 | 0.379640 | 0.414400 | -21.811970 |
updated data
2020-06-08 01:23:18 +02:00
| Si2 | -7.636796 | 0.111266 | 0.121000 | -6.107879 |
| Si2H6 | -11.357558 | 0.837770 | 0.849000 | -7.046836 |
| SiH2_1A1 | -5.001166 | 0.240315 | 0.243000 | -1.684898 |
| SiH2_3B1 | -4.969181 | 0.208330 | 0.210000 | -1.047681 |
| SiH3 | -5.617793 | 0.357899 | 0.363000 | -3.201007 |
| SiH4 | -6.269768 | 0.510831 | 0.515000 | -2.615881 |
| SiO | -19.935621 | 0.290652 | 0.306700 | -10.070160 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 9.11 | -9.10 | 5.55 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
**** MAD = 9.11
R scripts and data
2020-07-13 02:23:59 +02:00
*** DFT
updated data
2020-06-08 01:23:18 +02:00
**** PBE
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-pbe
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.995991 | | | |
| C | -5.419118 | | | |
| Cl | -14.944194 | | | |
| F | -24.193196 | | | |
| H | -0.497460 | | | |
| Li | -0.200687 | | | |
| N | -9.787241 | | | |
| Na | -0.187487 | | | |
| O | -15.899796 | | | |
| P | -6.463623 | | | |
| S | -10.113356 | | | |
| Si | -3.765007 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.580650 | 0.087199 | 0.079400 | 4.894017 |
| C2H2 | -12.486965 | 0.653810 | 0.642400 | 7.159796 |
| C2H4 | -13.735055 | 0.906981 | 0.899000 | 5.007887 |
| C2H6 | -14.964553 | 1.141559 | 1.136900 | 2.923734 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.051717 | 0.135139 | 0.133900 | 0.777688 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.697363 | 0.283326 | 0.288900 | -3.497800 |
| CH2_3B1 | -6.728559 | 0.314522 | 0.304100 | 6.539772 |
| CH3 | -7.408198 | 0.496701 | 0.490800 | 3.702898 |
| CH3Cl | -22.488662 | 0.632970 | 0.631000 | 1.236350 |
| CH4 | -8.079635 | 0.670679 | 0.670300 | 0.237715 |
| CN | -15.509687 | 0.303328 | 0.288800 | 9.116634 |
| CO | -21.732795 | 0.413881 | 0.413700 | 0.113545 |
| CO2 | -37.857917 | 0.639206 | 0.621400 | 11.173671 |
| CS | -15.808394 | 0.275919 | 0.274000 | 1.204396 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.988660 | 0.100271 | 0.094000 | 3.935165 |
| ClF | -39.243727 | 0.106336 | 0.100100 | 3.913345 |
| ClO | -30.962770 | 0.118780 | 0.104700 | 8.835315 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.457231 | 0.070838 | 0.062200 | 5.420598 |
| H2CO | -22.917097 | 0.603264 | 0.596700 | 4.118822 |
| H2O | -17.252686 | 0.357971 | 0.371900 | -8.740856 |
| H2O2 | -33.216050 | 0.421539 | 0.429400 | -4.932762 |
| H2S | -11.396219 | 0.287944 | 0.292000 | -2.545448 |
| H3COH | -24.124195 | 0.815443 | 0.818700 | -2.043976 |
| H3CSH | -18.279257 | 0.756944 | 0.757000 | -0.034932 |
| HCN | -16.211030 | 0.507212 | 0.496900 | 6.470739 |
| HCO | -22.272333 | 0.455960 | 0.444700 | 7.065490 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.608881 | 0.167227 | 0.171000 | -2.367787 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.903909 | 0.213253 | 0.226100 | -8.061664 |
| HOCl | -31.605991 | 0.264541 | 0.264700 | -0.100055 |
| Li2 | -0.428730 | 0.027355 | 0.038900 | -7.244695 |
| LiF | -24.607418 | 0.213534 | 0.222000 | -5.312317 |
| LiH | -0.783761 | 0.085614 | 0.092430 | -4.277016 |
| N2 | -19.944031 | 0.369549 | 0.364600 | 3.105646 |
| N2H4 | -22.260667 | 0.696348 | 0.699600 | -2.040800 |
| NH | -10.424248 | 0.139547 | 0.133500 | 3.794796 |
| NH2 | -11.076950 | 0.294791 | 0.290400 | 2.755123 |
| NH3 | -11.750531 | 0.470912 | 0.475500 | -2.878996 |
| NO | -25.943718 | 0.256682 | 0.244500 | 7.644064 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.393856 | 0.018882 | 0.026800 | -4.968665 |
| NaCl | -15.278649 | 0.146967 | 0.157400 | -6.546793 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -32.009634 | 0.210042 | 0.192400 | 11.070235 |
| OH | -16.564199 | 0.166943 | 0.170200 | -2.043735 |
| P2 | -13.116488 | 0.189243 | 0.186000 | 2.034774 |
| PH2 | -7.707406 | 0.248864 | 0.244000 | 3.052369 |
| PH3 | -8.339672 | 0.383670 | 0.389000 | -3.344494 |
| S2 | -20.403913 | 0.177201 | 0.164000 | 8.283867 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.225336 | 0.212184 | 0.200700 | 7.206144 |
| SO2 | -42.334579 | 0.421631 | 0.414400 | 4.537734 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.656755 | 0.126741 | 0.121000 | 3.602451 |
| Si2H6 | -11.347111 | 0.832340 | 0.849000 | -10.454500 |
| SiH2_1A1 | -4.997928 | 0.238002 | 0.243000 | -3.136498 |
| SiH2_3B1 | -4.973696 | 0.213769 | 0.210000 | 2.365398 |
| SiH3 | -5.615863 | 0.358477 | 0.363000 | -2.838362 |
| SiH4 | -6.259303 | 0.504458 | 0.515000 | -6.615368 |
| SiO | -19.964948 | 0.300145 | 0.306700 | -4.113561 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 4.57 | 1.00 | 5.32 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 4.57
**** BLYP
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-blyp
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.990724 | | | |
| C | -5.412035 | | | |
| Cl | -14.919266 | | | |
| F | -24.195703 | | | |
| H | -0.495143 | | | |
| Li | -0.196415 | | | |
| N | -9.773575 | | | |
| Na | -0.183293 | | | |
| O | -15.895611 | | | |
| P | -6.436111 | | | |
| S | -10.087796 | | | |
| Si | -3.745916 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.576501 | 0.090634 | 0.079400 | 7.049468 |
| C2H2 | -12.442751 | 0.628395 | 0.642400 | -8.788532 |
| C2H4 | -13.683411 | 0.878768 | 0.899000 | -12.695652 |
| C2H6 | -14.904358 | 1.109429 | 1.136900 | -17.238068 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.042774 | 0.135595 | 0.133900 | 1.063769 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.685429 | 0.283108 | 0.288900 | -3.634447 |
| CH2_3B1 | -6.705222 | 0.302901 | 0.304100 | -0.752635 |
| CH3 | -7.384027 | 0.486563 | 0.490800 | -2.659044 |
| CH3Cl | -22.426873 | 0.610143 | 0.631000 | -13.088176 |
| CH4 | -8.051779 | 0.659172 | 0.670300 | -6.983033 |
| CN | -15.473092 | 0.287482 | 0.288800 | -0.826773 |
| CO | -21.705111 | 0.397465 | 0.413700 | -10.187534 |
| CO2 | -37.806732 | 0.603475 | 0.621400 | -11.248075 |
| CS | -15.760496 | 0.260665 | 0.274000 | -8.367819 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.925185 | 0.086653 | 0.094000 | -4.610273 |
| ClF | -39.211343 | 0.096374 | 0.100100 | -2.338174 |
| ClO | -30.921408 | 0.106531 | 0.104700 | 1.148990 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.456313 | 0.064907 | 0.062200 | 1.698944 |
| H2CO | -22.881225 | 0.583293 | 0.596700 | -8.413018 |
| H2O | -17.237978 | 0.352081 | 0.371900 | -12.436373 |
| H2O2 | -33.189432 | 0.407925 | 0.429400 | -13.475759 |
| H2S | -11.363324 | 0.285243 | 0.292000 | -4.240357 |
| H3COH | -24.080384 | 0.792166 | 0.818700 | -16.650319 |
| H3CSH | -18.213982 | 0.733579 | 0.757000 | -14.696914 |
| HCN | -16.172336 | 0.491583 | 0.496900 | -3.336267 |
| HCO | -22.239825 | 0.437036 | 0.444700 | -4.809541 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.578024 | 0.163615 | 0.171000 | -4.634269 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.900105 | 0.209259 | 0.226100 | -10.568046 |
| HOCl | -31.560892 | 0.250872 | 0.264700 | -8.677149 |
| Li2 | -0.423039 | 0.030210 | 0.038900 | -5.453102 |
| LiF | -24.606894 | 0.214776 | 0.222000 | -4.533028 |
| LiH | -0.786019 | 0.094462 | 0.092430 | 1.274872 |
| N2 | -19.908692 | 0.361542 | 0.364600 | -1.918770 |
| N2H4 | -22.209436 | 0.681714 | 0.699600 | -11.223336 |
| NH | -10.409081 | 0.140364 | 0.133500 | 4.306933 |
| NH2 | -11.058095 | 0.294235 | 0.290400 | 2.406227 |
| NH3 | -11.726008 | 0.467004 | 0.475500 | -5.331044 |
| NO | -25.914237 | 0.245052 | 0.244500 | 0.346439 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.387892 | 0.021306 | 0.026800 | -3.447793 |
| NaCl | -15.248963 | 0.146404 | 0.157400 | -6.900326 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.984541 | 0.193320 | 0.192400 | 0.577220 |
| OH | -16.555878 | 0.165124 | 0.170200 | -3.185129 |
| P2 | -13.059180 | 0.186958 | 0.186000 | 0.601303 |
| PH2 | -7.679821 | 0.253424 | 0.244000 | 5.913901 |
| PH3 | -8.310387 | 0.388847 | 0.389000 | -0.095742 |
| S2 | -20.338710 | 0.163119 | 0.164000 | -0.553088 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.183279 | 0.199872 | 0.200700 | -0.519508 |
| SO2 | -42.274016 | 0.394998 | 0.414400 | -12.174640 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.609889 | 0.118058 | 0.121000 | -1.846244 |
| Si2H6 | -11.301180 | 0.838491 | 0.849000 | -6.594540 |
| SiH2_1A1 | -4.981718 | 0.245516 | 0.243000 | 1.578798 |
| SiH2_3B1 | -4.950108 | 0.213906 | 0.210000 | 2.451146 |
| SiH3 | -5.595816 | 0.364471 | 0.363000 | 0.923186 |
| SiH4 | -6.241116 | 0.514629 | 0.515000 | -0.232952 |
| SiO | -19.938421 | 0.296894 | 0.306700 | -6.153216 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 5.58 | -4.44 | 5.80 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 5.58
**** PBE0
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-pbe0
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.997403 | | | |
| C | -5.421836 | | | |
| Cl | -14.950473 | | | |
| F | -24.191931 | | | |
| H | -0.499425 | | | |
| Li | -0.201027 | | | |
| N | -9.791806 | | | |
| Na | -0.187580 | | | |
| O | -15.900347 | | | |
| P | -6.467784 | | | |
| S | -10.118287 | | | |
| Si | -3.766385 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.583607 | 0.086779 | 0.079400 | 4.630417 |
| C2H2 | -12.483540 | 0.641017 | 0.642400 | -0.867601 |
| C2H4 | -13.738962 | 0.897589 | 0.899000 | -0.885439 |
| C2H6 | -14.976908 | 1.136684 | 1.136900 | -0.135562 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.053762 | 0.132501 | 0.133900 | -0.878119 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.700648 | 0.279961 | 0.288900 | -5.609285 |
| CH2_3B1 | -6.733658 | 0.312971 | 0.304100 | 5.566845 |
| CH3 | -7.414741 | 0.494629 | 0.490800 | 2.402552 |
| CH3Cl | -22.497175 | 0.626590 | 0.631000 | -2.767530 |
| CH4 | -8.087640 | 0.668102 | 0.670300 | -1.378975 |
| CN | -15.491495 | 0.277853 | 0.288800 | -6.869428 |
| CO | -21.719381 | 0.397198 | 0.413700 | -10.355225 |
| CO2 | -37.829845 | 0.607314 | 0.621400 | -8.839069 |
| CS | -15.800526 | 0.260403 | 0.274000 | -8.532254 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.992501 | 0.091554 | 0.094000 | -1.534621 |
| ClF | -39.232663 | 0.090259 | 0.100100 | -6.175081 |
| ClO | -30.950426 | 0.099605 | 0.104700 | -3.196895 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.427906 | 0.044044 | 0.062200 | -11.392800 |
| H2CO | -22.906759 | 0.585725 | 0.596700 | -6.886885 |
| H2O | -17.248357 | 0.349159 | 0.371900 | -14.270335 |
| H2O2 | -33.195453 | 0.395908 | 0.429400 | -21.016443 |
| H2S | -11.401668 | 0.284530 | 0.292000 | -4.687354 |
| H3COH | -24.122893 | 0.803008 | 0.818700 | -9.846612 |
| H3CSH | -18.287977 | 0.750152 | 0.757000 | -4.297097 |
| HCN | -16.200224 | 0.487156 | 0.496900 | -6.114165 |
| HCO | -22.258027 | 0.436419 | 0.444700 | -5.196545 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.614960 | 0.165061 | 0.171000 | -3.726559 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.898354 | 0.206998 | 0.226100 | -11.986513 |
| HOCl | -31.597823 | 0.247577 | 0.264700 | -10.744900 |
| Li2 | -0.429693 | 0.027640 | 0.038900 | -7.065499 |
| LiF | -24.596813 | 0.203856 | 0.222000 | -11.385494 |
| LiH | -0.784788 | 0.084336 | 0.092430 | -5.079099 |
| N2 | -19.928903 | 0.345292 | 0.364600 | -12.116270 |
| N2H4 | -22.257466 | 0.676153 | 0.699600 | -14.713280 |
| NH | -10.425865 | 0.134634 | 0.133500 | 0.711350 |
| NH2 | -11.077845 | 0.287188 | 0.290400 | -2.015515 |
| NH3 | -11.751984 | 0.461902 | 0.475500 | -8.532720 |
| NO | -25.923450 | 0.231297 | 0.244500 | -8.285315 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.394033 | 0.018873 | 0.026800 | -4.974234 |
| NaCl | -15.283835 | 0.145782 | 0.157400 | -7.290276 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.984919 | 0.184225 | 0.192400 | -5.130183 |
| OH | -16.561463 | 0.161690 | 0.170200 | -5.340024 |
| P2 | -13.109172 | 0.173603 | 0.186000 | -7.779456 |
| PH2 | -7.712147 | 0.245512 | 0.244000 | 0.948883 |
| PH3 | -8.345644 | 0.379583 | 0.389000 | -5.909120 |
| S2 | -20.401825 | 0.165251 | 0.164000 | 0.785044 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.211842 | 0.193207 | 0.200700 | -4.701706 |
| SO2 | -42.303546 | 0.384565 | 0.414400 | -18.721908 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.653405 | 0.120635 | 0.121000 | -0.229187 |
| Si2H6 | -11.363882 | 0.834559 | 0.849000 | -9.061833 |
| SiH2_1A1 | -5.001358 | 0.236123 | 0.243000 | -4.315690 |
| SiH2_3B1 | -4.978607 | 0.213371 | 0.210000 | 2.115412 |
| SiH3 | -5.623570 | 0.358908 | 0.363000 | -2.567531 |
| SiH4 | -6.269705 | 0.505619 | 0.515000 | -5.886768 |
| SiO | -19.948316 | 0.281583 | 0.306700 | -15.760880 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 6.40 | -5.78 | 5.49 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 6.40
**** B3LYP
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-b3lyp
updated data
2020-06-08 01:23:18 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.001064 | | | |
| C | -5.432579 | | | |
| Cl | -14.960253 | | | |
| F | -24.226363 | | | |
| H | -0.500247 | | | |
| Li | -0.200497 | | | |
| N | -9.801065 | | | |
| Na | -0.187080 | | | |
| O | -15.923078 | | | |
| P | -6.464760 | | | |
| S | -10.122081 | | | |
| Si | -3.766551 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.592187 | 0.090876 | 0.079400 | 7.201446 |
| C2H2 | -12.494274 | 0.628623 | 0.642400 | -8.645039 |
| C2H4 | -13.751531 | 0.885387 | 0.899000 | -8.542116 |
| C2H6 | -14.989941 | 1.123304 | 1.136900 | -8.531671 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.068218 | 0.135393 | 0.133900 | 0.936957 |
updated data
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.718234 | 0.285162 | 0.288900 | -2.345487 |
| CH2_3B1 | -6.738986 | 0.305914 | 0.304100 | 1.138201 |
| CH3 | -7.424792 | 0.491474 | 0.490800 | 0.422772 |
| CH3Cl | -22.509544 | 0.615972 | 0.631000 | -9.430071 |
| CH4 | -8.100245 | 0.666680 | 0.670300 | -2.271412 |
| CN | -15.505811 | 0.272167 | 0.288800 | -10.437318 |
| CO | -21.747159 | 0.391502 | 0.413700 | -13.929547 |
| CO2 | -37.870086 | 0.591351 | 0.621400 | -18.855819 |
| CS | -15.808673 | 0.254014 | 0.274000 | -12.541678 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -30.004344 | 0.083838 | 0.094000 | -6.376706 |
| ClF | -39.275124 | 0.088509 | 0.100100 | -7.273579 |
| ClO | -30.979586 | 0.096255 | 0.104700 | -5.299467 |
updated data
2020-06-08 01:23:18 +02:00
| F2 | -48.501355 | 0.048629 | 0.062200 | -8.515754 |
| H2CO | -22.936484 | 0.580334 | 0.596700 | -10.269904 |
| H2O | -17.275461 | 0.351890 | 0.371900 | -12.556392 |
| H2O2 | -33.245379 | 0.398729 | 0.429400 | -19.246046 |
| H2S | -11.410104 | 0.287530 | 0.292000 | -2.804710 |
| H3COH | -24.153635 | 0.796992 | 0.818700 | -13.621906 |
| H3CSH | -18.296977 | 0.741331 | 0.757000 | -9.832294 |
| HCN | -16.217584 | 0.483693 | 0.496900 | -8.287407 |
| HCO | -22.285837 | 0.429934 | 0.444700 | -9.266125 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.625330 | 0.164831 | 0.171000 | -3.871087 |
updated data
2020-06-08 01:23:18 +02:00
| HF | -24.935022 | 0.208413 | 0.226100 | -11.098820 |
| HOCl | -31.628720 | 0.245143 | 0.264700 | -12.272272 |
| Li2 | -0.432351 | 0.031357 | 0.038900 | -4.733448 |
| LiF | -24.637498 | 0.210638 | 0.222000 | -7.129861 |
| LiH | -0.795469 | 0.094726 | 0.092430 | 1.440471 |
| N2 | -19.950292 | 0.348162 | 0.364600 | -10.315058 |
| N2H4 | -22.282112 | 0.678996 | 0.699600 | -12.929499 |
| NH | -10.439126 | 0.137814 | 0.133500 | 2.707283 |
| NH2 | -11.093834 | 0.292276 | 0.290400 | 1.177336 |
| NH3 | -11.769157 | 0.467352 | 0.475500 | -5.113110 |
| NO | -25.955135 | 0.230992 | 0.244500 | -8.476416 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.396296 | 0.022136 | 0.026800 | -2.926456 |
| NaCl | -15.295499 | 0.148166 | 0.157400 | -5.794155 |
updated data
2020-06-08 01:23:18 +02:00
| O2 | -32.025725 | 0.179569 | 0.192400 | -8.051430 |
| OH | -16.587322 | 0.163998 | 0.170200 | -3.892121 |
| P2 | -13.107901 | 0.178382 | 0.186000 | -4.780522 |
| PH2 | -7.719460 | 0.254207 | 0.244000 | 6.404796 |
| PH3 | -8.356920 | 0.391420 | 0.389000 | 1.518645 |
| S2 | -20.402174 | 0.158012 | 0.164000 | -3.757373 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.235507 | 0.190348 | 0.200700 | -6.495673 |
| SO2 | -42.346045 | 0.377809 | 0.414400 | -22.961482 |
updated data
2020-06-08 01:23:18 +02:00
| Si2 | -7.649142 | 0.116040 | 0.121000 | -3.112604 |
| Si2H6 | -11.387458 | 0.852876 | 0.849000 | 2.432198 |
| SiH2_1A1 | -5.014671 | 0.247626 | 0.243000 | 2.903058 |
| SiH2_3B1 | -4.983754 | 0.216709 | 0.210000 | 4.210211 |
| SiH3 | -5.636906 | 0.369615 | 0.363000 | 4.150912 |
| SiH4 | -6.289854 | 0.522317 | 0.515000 | 4.591301 |
| SiO | -19.977315 | 0.287685 | 0.306700 | -11.931853 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 7.27 | -5.77 | 6.63 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 7.27
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=0$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+------|
| Be | -0.995992 | | | | 5 |
| C | -5.415558 | | | | 15 |
| Cl | -14.940443 | | | | 16 |
| F | -24.189715 | | | | 31 |
| H | -0.500912 | | | | 1 |
| Li | -0.196167 | | | | 1 |
| N | -9.782786 | | | | 29 |
| Na | -0.181859 | | | | 1 |
| O | -15.894323 | | | | 49 |
| P | -6.462420 | | | | 13 |
| S | -10.109303 | | | | 19 |
| Si | -3.762540 | | | | 9 |
|---------+------------+----------+----------+------------+------|
| BeH | -1.578351 | 0.081447 | 0.079400 | 1.284579 | 13 |
| C2H2 | -12.486658 | 0.653717 | 0.642400 | 7.101799 | 47 |
| C2H4 | -13.734919 | 0.900154 | 0.899000 | 0.724062 | 95 |
| C2H6 | -14.964457 | 1.127868 | 1.136900 | -5.667860 | 191 |
| CH | -6.048645 | 0.132174 | 0.133900 | -1.082932 | 33 |
| CH2_1A1 | -6.697257 | 0.279875 | 0.288900 | -5.663400 | 47 |
| CH2_3B1 | -6.720982 | 0.303599 | 0.304100 | -0.314363 | 73 |
| CH3 | -7.404619 | 0.486325 | 0.490800 | -2.808176 | 72 |
| CH3Cl | -22.488560 | 0.629822 | 0.631000 | -0.738983 | 191 |
| CH4 | -8.079908 | 0.660702 | 0.670300 | -6.023073 | 95 |
| CN | -15.505024 | 0.306679 | 0.288800 | 11.219545 | 84 |
| CO | -21.732585 | 0.422703 | 0.413700 | 5.649403 | 95 |
| CO2 | -37.857754 | 0.653548 | 0.621400 | 20.173326 | 191 |
| CS | -15.808316 | 0.283454 | 0.274000 | 5.932583 | 95 |
| Cl2 | -29.988360 | 0.107474 | 0.094000 | 8.455052 | 47 |
| ClF | -39.243422 | 0.113264 | 0.100100 | 8.260677 | 95 |
| ClO | -30.958747 | 0.123980 | 0.104700 | 12.098658 | 240 |
| F2 | -48.456767 | 0.077338 | 0.062200 | 9.498968 | 47 |
| H2CO | -22.916997 | 0.605291 | 0.596700 | 5.390807 | 191 |
| H2O | -17.252411 | 0.356263 | 0.371900 | -9.812252 | 23 |
| H2O2 | -33.215957 | 0.425486 | 0.429400 | -2.455895 | 191 |
| H2S | -11.396005 | 0.284877 | 0.292000 | -4.469499 | 23 |
| H3COH | -24.124753 | 0.811223 | 0.818700 | -4.691679 | 383 |
| H3CSH | -18.278207 | 0.749697 | 0.757000 | -4.582609 | 383 |
| HCN | -16.210857 | 0.511600 | 0.496900 | 9.224172 | 95 |
| HCO | -22.269427 | 0.458633 | 0.444700 | 8.743064 | 299 |
| HCl | -15.608318 | 0.166963 | 0.171000 | -2.532958 | 11 |
| HF | -24.903995 | 0.213369 | 0.226100 | -7.988970 | 47 |
| HOCl | -31.605570 | 0.269892 | 0.264700 | 3.258070 | 191 |
| Li2 | -0.428677 | 0.036343 | 0.038900 | -1.604381 | 5 |
| LiF | -24.606297 | 0.220415 | 0.222000 | -0.994505 | 23 |
| LiH | -0.783411 | 0.086332 | 0.092430 | -3.826415 | 5 |
| N2 | -19.943963 | 0.378390 | 0.364600 | 8.653352 | 47 |
| N2H4 | -22.260976 | 0.691755 | 0.699600 | -4.922720 | 383 |
| NH | -10.418508 | 0.134810 | 0.133500 | 0.821781 | 81 |
| NH2 | -11.073200 | 0.288590 | 0.290400 | -1.136001 | 71 |
| NH3 | -11.750439 | 0.464916 | 0.475500 | -6.641476 | 23 |
| NO | -25.940809 | 0.263699 | 0.244500 | 12.047451 | 157 |
| Na2 | -0.393635 | 0.029917 | 0.026800 | 1.956080 | 5 |
| NaCl | -15.277559 | 0.155257 | 0.157400 | -1.344670 | 11 |
| O2 | -32.004245 | 0.215599 | 0.192400 | 14.557367 | 90 |
| OH | -16.560764 | 0.165529 | 0.170200 | -2.931389 | 73 |
| P2 | -13.116300 | 0.191460 | 0.186000 | 3.426198 | 23 |
| PH2 | -7.703892 | 0.239648 | 0.244000 | -2.730835 | 72 |
| PH3 | -8.339400 | 0.374244 | 0.389000 | -9.259387 | 47 |
| S2 | -20.400926 | 0.182319 | 0.164000 | 11.495056 | 91 |
| SO | -26.221277 | 0.217650 | 0.200700 | 10.636558 | 167 |
| SO2 | -42.334377 | 0.436426 | 0.414400 | 13.821823 | 384 |
| Si2 | -7.651773 | 0.126693 | 0.121000 | 3.572196 | 43 |
| Si2H6 | -11.345989 | 0.815437 | 0.849000 | -21.061197 | 191 |
| SiH2_1A1 | -4.997705 | 0.233341 | 0.243000 | -6.061354 | 47 |
| SiH2_3B1 | -4.968252 | 0.203888 | 0.210000 | -3.835575 | 67 |
| SiH3 | -5.612396 | 0.347120 | 0.363000 | -9.965140 | 137 |
| SiH4 | -6.259889 | 0.493701 | 0.515000 | -13.365151 | 95 |
| SiO | -19.964628 | 0.307765 | 0.306700 | 0.668260 | 47 |
|---------+------------+----------+----------+------------+------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 6.31 | 0.91 | 7.93 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 6.31
More data
2020-06-12 00:57:41 +02:00
**** QMC with Jastrow
updated data
2020-06-08 01:23:18 +02:00
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-0.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| Be | -0.997691 | 0.000015 | 0.000000 | 0.000021 | | | | 5 |
| C | -5.417028 | 0.000023 | 0.000000 | 0.000033 | | | | 15 |
| Cl | -14.941519 | 0.000042 | 0.000000 | 0.000060 | | | | 16 |
| F | -24.189637 | 0.000067 | 0.000000 | 0.000095 | | | | 31 |
| H | -0.500002 | 0.000008 | 0.000000 | 0.000011 | | | | 1 |
| Li | -0.196419 | 0.000002 | 0.000000 | 0.000003 | | | | 1 |
| N | -9.789446 | 0.000116 | 0.000000 | 0.000164 | | | | 29 |
| Na | -0.182142 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| O | -15.893331 | 0.000156 | 0.000000 | 0.000220 | | | | 49 |
| P | -6.462465 | 0.000029 | 0.000000 | 0.000042 | | | | 13 |
| S | -10.108990 | 0.000033 | 0.000000 | 0.000047 | | | | 19 |
| Si | -3.758559 | 0.000026 | 0.000000 | 0.000037 | | | | 9 |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
| BeH | -1.587371 | 0.000685 | 0.089678 | 0.000685 | 0.079400 | 6.449530 | 0.430013 | 13 |
| C2H2 | -12.491119 | 0.000143 | 0.657059 | 0.000151 | 0.642400 | 9.198847 | 0.094977 | 47 |
| C2H4 | -13.744313 | 0.000153 | 0.910249 | 0.000163 | 0.899000 | 7.058664 | 0.102040 | 95 |
| C2H6 | -14.985780 | 0.000267 | 1.151713 | 0.000275 | 1.136900 | 9.295102 | 0.172290 | 191 |
| CH | -6.049921 | 0.000042 | 0.132891 | 0.000048 | 0.133900 | -0.633032 | 0.030199 | 33 |
| CH2_1A1 | -6.705087 | 0.000064 | 0.288055 | 0.000070 | 0.288900 | -0.530061 | 0.044019 | 47 |
| CH2_3B1 | -6.726587 | 0.000039 | 0.309555 | 0.000048 | 0.304100 | 3.423191 | 0.030193 | 73 |
| CH3 | -7.414304 | 0.000072 | 0.497270 | 0.000079 | 0.490800 | 4.060166 | 0.049375 | 72 |
| CH3Cl | -22.492938 | 0.000675 | 0.634386 | 0.000677 | 0.631000 | 2.124594 | 0.425075 | 191 |
| CH4 | -8.094450 | 0.000070 | 0.677415 | 0.000080 | 0.670300 | 4.464655 | 0.050041 | 95 |
| CN | -15.488826 | 0.000099 | 0.282352 | 0.000154 | 0.288800 | -4.046143 | 0.096917 | 84 |
| CO | -21.724654 | 0.000105 | 0.414295 | 0.000189 | 0.413700 | 0.373618 | 0.118741 | 95 |
| CO2 | -37.830280 | 0.000259 | 0.626591 | 0.000406 | 0.621400 | 3.257186 | 0.254561 | 191 |
| CS | -15.795598 | 0.000131 | 0.269580 | 0.000138 | 0.274000 | -2.773893 | 0.086306 | 95 |
| Cl2 | -29.976179 | 0.000188 | 0.093141 | 0.000206 | 0.094000 | -0.538747 | 0.129335 | 47 |
| ClF | -39.225737 | 0.000248 | 0.094581 | 0.000260 | 0.100100 | -3.463180 | 0.163182 | 95 |
| ClO | -30.932152 | 0.000271 | 0.097302 | 0.000315 | 0.104700 | -4.642333 | 0.197734 | 240 |
| F2 | -48.426862 | 0.001154 | 0.047588 | 0.001161 | 0.062200 | -9.169431 | 0.728730 | 47 |
| H2CO | -22.910378 | 0.000231 | 0.600016 | 0.000280 | 0.596700 | 2.080514 | 0.175622 | 191 |
| H2O | -17.256879 | 0.000058 | 0.363544 | 0.000167 | 0.371900 | -5.243288 | 0.104655 | 23 |
| H2O2 | -33.198133 | 0.000311 | 0.411468 | 0.000440 | 0.429400 | -11.252768 | 0.276385 | 191 |
| H2S | -11.398220 | 0.000062 | 0.289227 | 0.000072 | 0.292000 | -1.740360 | 0.045276 | 23 |
| H3COH | -24.131832 | 0.000446 | 0.821466 | 0.000474 | 0.818700 | 1.735401 | 0.297488 | 383 |
| H3CSH | -18.285696 | 0.000340 | 0.759671 | 0.000344 | 0.757000 | 1.676056 | 0.215762 | 383 |
| HCN | -16.206981 | 0.000106 | 0.500506 | 0.000159 | 0.496900 | 2.262684 | 0.099662 | 95 |
| HCO | -22.254871 | 0.000219 | 0.444511 | 0.000270 | 0.444700 | -0.118796 | 0.169367 | 299 |
| HCl | -15.611015 | 0.000052 | 0.169494 | 0.000067 | 0.171000 | -0.944764 | 0.042175 | 11 |
| HF | -24.908333 | 0.000114 | 0.218694 | 0.000133 | 0.226100 | -4.647615 | 0.083317 | 47 |
| HOCl | -31.591584 | 0.000264 | 0.256733 | 0.000310 | 0.264700 | -4.999669 | 0.194331 | 191 |
| Li2 | -0.427761 | 0.000012 | 0.034924 | 0.000013 | 0.038900 | -2.494725 | 0.007906 | 5 |
| LiF | -24.609167 | 0.000104 | 0.223111 | 0.000124 | 0.222000 | 0.697301 | 0.077810 | 23 |
| LiH | -0.788072 | 0.000014 | 0.091652 | 0.000016 | 0.092430 | -0.488367 | 0.010340 | 5 |
| N2 | -19.933846 | 0.000123 | 0.354955 | 0.000262 | 0.364600 | -6.052491 | 0.164617 | 47 |
| N2H4 | -22.262509 | 0.000229 | 0.683610 | 0.000327 | 0.699600 | -10.033741 | 0.205384 | 383 |
| NH | -10.418696 | 0.000055 | 0.129248 | 0.000129 | 0.133500 | -2.667891 | 0.080786 | 81 |
| NH2 | -11.075456 | 0.000060 | 0.286006 | 0.000131 | 0.290400 | -2.756996 | 0.082387 | 71 |
| NH3 | -11.758903 | 0.000071 | 0.469451 | 0.000138 | 0.475500 | -3.795498 | 0.086373 | 23 |
| NO | -25.914957 | 0.000143 | 0.232181 | 0.000241 | 0.244500 | -7.730181 | 0.151360 | 157 |
| Na2 | -0.391236 | 0.000015 | 0.026952 | 0.000016 | 0.026800 | 0.095162 | 0.009813 | 5 |
| NaCl | -15.281468 | 0.000073 | 0.157807 | 0.000084 | 0.157400 | 0.255489 | 0.052819 | 11 |
| O2 | -31.970240 | 0.000181 | 0.183579 | 0.000360 | 0.192400 | -5.535555 | 0.226038 | 90 |
| OH | -16.559080 | 0.000074 | 0.165748 | 0.000172 | 0.170200 | -2.793854 | 0.108167 | 73 |
| P2 | -13.100373 | 0.000070 | 0.175443 | 0.000091 | 0.186000 | -6.624373 | 0.057243 | 23 |
| PH2 | -7.704866 | 0.000059 | 0.242398 | 0.000068 | 0.244000 | -1.005493 | 0.042425 | 72 |
| PH3 | -8.344545 | 0.000060 | 0.382074 | 0.000071 | 0.389000 | -4.345991 | 0.044616 | 47 |
| S2 | -20.379447 | 0.000128 | 0.161467 | 0.000144 | 0.164000 | -1.589492 | 0.090531 | 91 |
| SO | -26.199816 | 0.000166 | 0.197496 | 0.000230 | 0.200700 | -2.010676 | 0.144225 | 167 |
| SO2 | -42.301927 | 0.000561 | 0.406276 | 0.000642 | 0.414400 | -5.097743 | 0.402960 | 384 |
| Si2 | -7.632480 | 0.000083 | 0.115361 | 0.000098 | 0.121000 | -3.538251 | 0.061258 | 43 |
| Si2H6 | -11.371770 | 0.000425 | 0.854641 | 0.000431 | 0.849000 | 3.539634 | 0.270357 | 191 |
| SiH2_1A1 | -5.002718 | 0.000059 | 0.244155 | 0.000066 | 0.243000 | 0.724775 | 0.041604 | 47 |
| SiH2_3B1 | -4.971805 | 0.000060 | 0.213242 | 0.000067 | 0.210000 | 2.034166 | 0.042232 | 67 |
| SiH3 | -5.623075 | 0.000093 | 0.364510 | 0.000100 | 0.363000 | 0.947580 | 0.062550 | 137 |
| SiH4 | -6.277757 | 0.000145 | 0.519191 | 0.000151 | 0.515000 | 2.629616 | 0.094560 | 95 |
| SiO | -19.955719 | 0.000131 | 0.303829 | 0.000205 | 0.306700 | -1.801746 | 0.128826 | 47 |
|---------+------------+----------+----------+----------+-----------+------------+----------+------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 3.52 | 0.19 | -1.03 | 4.39 | 0.04 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
MUD SD
2020-07-22 16:09:45 +02:00
More data
2020-06-12 00:57:41 +02:00
***** MAD = 3.52 +/- 0.19
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1/4$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.25
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+-------|
| Be | -0.994638 | | | | 13 |
| C | -5.418798 | | | | 18 |
| Cl | -14.939612 | | | | 127 |
| F | -24.191803 | | | | 31 |
| H | -0.498892 | | | | 1 |
| Li | -0.198879 | | | | 1 |
| N | -9.787920 | | | | 29 |
| Na | -0.184562 | | | | 1 |
| O | -15.896821 | | | | 42 |
| P | -6.462610 | | | | 61 |
| S | -10.108434 | | | | 122 |
| Si | -3.760535 | | | | 55 |
|---------+------------+----------+----------+------------+-------|
| BeH | -1.580067 | 0.086537 | 0.079400 | 4.478799 | 13 |
| C2H2 | -12.488247 | 0.652867 | 0.642400 | 6.568077 | 740 |
| C2H4 | -13.737941 | 0.904777 | 0.899000 | 3.625083 | 904 |
| C2H6 | -14.971590 | 1.140641 | 1.136900 | 2.347662 | 6100 |
| CH | -6.049247 | 0.131557 | 0.133900 | -1.470090 | 66 |
| CH2_1A1 | -6.698159 | 0.281577 | 0.288900 | -4.595339 | 171 |
| CH2_3B1 | -6.723904 | 0.307321 | 0.304100 | 2.021468 | 145 |
| CH3 | -7.407165 | 0.491690 | 0.490800 | 0.558782 | 162 |
| CH3Cl | -22.488919 | 0.633833 | 0.631000 | 1.777928 | 7505 |
| CH4 | -8.082097 | 0.667731 | 0.670300 | -1.612386 | 411 |
| CN | -15.500503 | 0.293785 | 0.288800 | 3.128016 | 631 |
| CO | -21.736860 | 0.421241 | 0.413700 | 4.731779 | 410 |
| CO2 | -37.860561 | 0.648121 | 0.621400 | 16.767976 | 1516 |
| CS | -15.801669 | 0.274437 | 0.274000 | 0.274226 | 2396 |
| Cl2 | -29.982036 | 0.102812 | 0.094000 | 5.529465 | 2816 |
| ClF | -39.243721 | 0.112307 | 0.100100 | 7.659794 | 795 |
| ClO | -30.955604 | 0.119172 | 0.104700 | 9.081158 | 1948 |
| F2 | -48.459597 | 0.075991 | 0.062200 | 8.654136 | 90 |
| H2CO | -22.920253 | 0.606850 | 0.596700 | 6.369094 | 763 |
| H2O | -17.255917 | 0.361313 | 0.371900 | -6.643652 | 47 |
| H2O2 | -33.221051 | 0.429625 | 0.429400 | 0.141428 | 673 |
| H2S | -11.392667 | 0.286450 | 0.292000 | -3.482939 | 337 |
| H3COH | -24.132017 | 0.820830 | 0.818700 | 1.336494 | 3021 |
| H3CSH | -18.278197 | 0.755397 | 0.757000 | -1.005804 | 16693 |
| HCN | -16.212193 | 0.506583 | 0.496900 | 6.076107 | 939 |
| HCO | -22.272113 | 0.457603 | 0.444700 | 8.096455 | 1414 |
| HCl | -15.606246 | 0.167743 | 0.171000 | -2.044105 | 184 |
| HF | -24.907592 | 0.216897 | 0.226100 | -5.775072 | 46 |
| HOCl | -31.605676 | 0.270351 | 0.264700 | 3.546025 | 1785 |
| Li2 | -0.427789 | 0.030031 | 0.038900 | -5.565398 | 11 |
| LiF | -24.612130 | 0.221448 | 0.222000 | -0.346485 | 23 |
| LiH | -0.785226 | 0.087455 | 0.092430 | -3.122037 | 5 |
| N2 | -19.946137 | 0.370297 | 0.364600 | 3.574839 | 206 |
| N2H4 | -22.267523 | 0.696115 | 0.699600 | -2.186674 | 10976 |
| NH | -10.420498 | 0.133686 | 0.133500 | 0.116507 | 83 |
| NH2 | -11.075118 | 0.289414 | 0.290400 | -0.618891 | 152 |
| NH3 | -11.753609 | 0.469013 | 0.475500 | -4.070381 | 192 |
| NO | -25.943535 | 0.258795 | 0.244500 | 8.969957 | 344 |
| Na2 | -0.390144 | 0.021020 | 0.026800 | -3.627266 | 11 |
| NaCl | -15.278156 | 0.153981 | 0.157400 | -2.145167 | 386 |
| O2 | -32.006548 | 0.212906 | 0.192400 | 12.867864 | 170 |
| OH | -16.563056 | 0.167343 | 0.170200 | -1.792747 | 78 |
| P2 | -13.101771 | 0.176550 | 0.186000 | -5.929775 | 2543 |
| PH2 | -7.700424 | 0.240030 | 0.244000 | -2.491448 | 610 |
| PH3 | -8.335707 | 0.376421 | 0.389000 | -7.893557 | 889 |
| S2 | -20.389744 | 0.172876 | 0.164000 | 5.569710 | 4209 |
| SO | -26.219941 | 0.214686 | 0.200700 | 8.776544 | 2239 |
| SO2 | -42.335431 | 0.433355 | 0.414400 | 11.894683 | 12283 |
| Si2 | -7.635373 | 0.114303 | 0.121000 | -4.202640 | 2332 |
| Si2H6 | -11.347478 | 0.833056 | 0.849000 | -10.005301 | 29250 |
| SiH2_1A1 | -4.994242 | 0.235923 | 0.243000 | -4.441145 | 302 |
| SiH2_3B1 | -4.967755 | 0.209435 | 0.210000 | -0.354267 | 269 |
| SiH3 | -5.612778 | 0.355567 | 0.363000 | -4.664510 | 1302 |
| SiH4 | -6.260591 | 0.504488 | 0.515000 | -6.596281 | 2019 |
| SiO | -19.964953 | 0.307597 | 0.306700 | 0.562795 | 845 |
|---------+------------+----------+----------+------------+-------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 4.58 | 1.06 | 5.72 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 4.58
**** QMC with Jastrow
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-0.25
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
MUD SD
2020-07-22 16:09:45 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+-------|
R scripts and data
2020-07-13 02:23:59 +02:00
| Be | -1.001590 | 0.000043 | 0.000000 | 0.000061 | | | | 13 |
| C | -5.417927 | 0.000054 | 0.000000 | 0.000077 | | | | 18 |
| Cl | -14.944713 | 0.000094 | 0.000000 | 0.000132 | | | | 127 |
| F | -24.189771 | 0.000124 | 0.000000 | 0.000175 | | | | 31 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000005 | | | | 1 |
| Li | -0.196326 | 0.000001 | 0.000000 | 0.000002 | | | | 1 |
| N | -9.789147 | 0.000096 | 0.000000 | 0.000136 | | | | 29 |
| Na | -0.182144 | 0.000002 | 0.000000 | 0.000002 | | | | 1 |
| O | -15.892839 | 0.000100 | 0.000000 | 0.000141 | | | | 42 |
| P | -6.464868 | 0.000110 | 0.000000 | 0.000155 | | | | 61 |
| S | -10.111848 | 0.000104 | 0.000000 | 0.000147 | | | | 122 |
| Si | -3.760170 | 0.000093 | 0.000000 | 0.000131 | | | | 55 |
MUD SD
2020-07-22 16:09:45 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+-------|
R scripts and data
2020-07-13 02:23:59 +02:00
| BeH | -1.587681 | 0.000968 | 0.086088 | 0.000969 | 0.079400 | 4.196953 | 0.608289 | 13 |
| C2H2 | -12.494217 | 0.000740 | 0.658358 | 0.000748 | 0.642400 | 10.013558 | 0.469329 | 740 |
| C2H4 | -13.746026 | 0.000731 | 0.910159 | 0.000739 | 0.899000 | 7.002674 | 0.463846 | 904 |
| C2H6 | -14.985624 | 0.001553 | 1.149751 | 0.001557 | 1.136900 | 8.064219 | 0.977011 | 6100 |
| CH | -6.051869 | 0.000149 | 0.133939 | 0.000158 | 0.133900 | 0.024473 | 0.099450 | 66 |
| CH2_1A1 | -6.707438 | 0.000168 | 0.289504 | 0.000177 | 0.288900 | 0.379233 | 0.110949 | 171 |
| CH2_3B1 | -6.727000 | 0.000195 | 0.309066 | 0.000202 | 0.304100 | 3.116501 | 0.127051 | 145 |
| CH3 | -7.414502 | 0.000267 | 0.496566 | 0.000273 | 0.490800 | 3.618093 | 0.171155 | 162 |
| CH3Cl | -22.497204 | 0.000814 | 0.634555 | 0.000821 | 0.631000 | 2.230530 | 0.515259 | 7505 |
| CH4 | -8.094889 | 0.000260 | 0.676949 | 0.000266 | 0.670300 | 4.172378 | 0.166671 | 411 |
| CN | -15.493316 | 0.000323 | 0.286242 | 0.000342 | 0.288800 | -1.605145 | 0.214493 | 631 |
| CO | -21.727277 | 0.000591 | 0.416512 | 0.000602 | 0.413700 | 1.764715 | 0.377752 | 410 |
| CO2 | -37.834494 | 0.001061 | 0.630891 | 0.001081 | 0.621400 | 5.955412 | 0.678100 | 1516 |
| CS | -15.801754 | 0.000473 | 0.271980 | 0.000487 | 0.274000 | -1.267778 | 0.305696 | 2396 |
| Cl2 | -29.983444 | 0.000262 | 0.094019 | 0.000322 | 0.094000 | 0.011860 | 0.202027 | 2816 |
| ClF | -39.230571 | 0.001266 | 0.096087 | 0.001275 | 0.100100 | -2.518353 | 0.800330 | 795 |
| ClO | -30.938412 | 0.001326 | 0.100861 | 0.001333 | 0.104700 | -2.409223 | 0.836426 | 1948 |
| F2 | -48.427172 | 0.001422 | 0.047629 | 0.001443 | 0.062200 | -9.143526 | 0.905584 | 90 |
| H2CO | -22.912668 | 0.000971 | 0.601896 | 0.000978 | 0.596700 | 3.260448 | 0.613736 | 763 |
| H2O | -17.256742 | 0.000138 | 0.363897 | 0.000170 | 0.371900 | -5.021915 | 0.106972 | 47 |
| H2O2 | -33.198202 | 0.001182 | 0.412518 | 0.001199 | 0.429400 | -10.593674 | 0.752184 | 673 |
| H2S | -11.401024 | 0.000473 | 0.289170 | 0.000485 | 0.292000 | -1.775791 | 0.304069 | 337 |
| H3COH | -24.134729 | 0.001455 | 0.823950 | 0.001459 | 0.818700 | 3.294480 | 0.915545 | 3021 |
| H3CSH | -18.292972 | 0.003027 | 0.763185 | 0.003029 | 0.757000 | 3.881053 | 1.900931 | 16693 |
| HCN | -16.209478 | 0.000514 | 0.502401 | 0.000525 | 0.496900 | 3.451700 | 0.329653 | 939 |
| HCO | -22.258099 | 0.001179 | 0.447330 | 0.001185 | 0.444700 | 1.650410 | 0.743419 | 1414 |
| HCl | -15.614199 | 0.000231 | 0.169483 | 0.000249 | 0.171000 | -0.951770 | 0.156484 | 184 |
| HF | -24.908326 | 0.000208 | 0.218551 | 0.000242 | 0.226100 | -4.737052 | 0.151753 | 46 |
| HOCl | -31.595232 | 0.000915 | 0.257677 | 0.000925 | 0.264700 | -4.406973 | 0.580448 | 1785 |
| Li2 | -0.430590 | 0.000038 | 0.037938 | 0.000038 | 0.038900 | -0.603381 | 0.023999 | 11 |
| LiF | -24.609057 | 0.000282 | 0.222960 | 0.000308 | 0.222000 | 0.602284 | 0.193372 | 23 |
| LiH | -0.788100 | 0.000043 | 0.091771 | 0.000043 | 0.092430 | -0.413476 | 0.027256 | 5 |
| N2 | -19.936311 | 0.000241 | 0.358017 | 0.000309 | 0.364600 | -4.130596 | 0.193700 | 206 |
| N2H4 | -22.258558 | 0.003514 | 0.680251 | 0.003519 | 0.699600 | -12.141860 | 2.208304 | 10976 |
| NH | -10.419077 | 0.000161 | 0.129926 | 0.000187 | 0.133500 | -2.242480 | 0.117556 | 83 |
| NH2 | -11.075986 | 0.000352 | 0.286832 | 0.000365 | 0.290400 | -2.238731 | 0.229197 | 152 |
| NH3 | -11.759396 | 0.000193 | 0.470239 | 0.000216 | 0.475500 | -3.301221 | 0.135443 | 192 |
| NO | -25.917099 | 0.000589 | 0.235113 | 0.000605 | 0.244500 | -5.890165 | 0.379432 | 344 |
| Na2 | -0.390920 | 0.000014 | 0.026633 | 0.000015 | 0.026800 | -0.104782 | 0.009254 | 11 |
| NaCl | -15.285027 | 0.000353 | 0.158171 | 0.000365 | 0.157400 | 0.483649 | 0.229282 | 386 |
| O2 | -31.972286 | 0.000872 | 0.186609 | 0.000894 | 0.192400 | -3.634100 | 0.561121 | 170 |
| OH | -16.559185 | 0.000093 | 0.166343 | 0.000137 | 0.170200 | -2.420451 | 0.085823 | 78 |
| P2 | -13.106552 | 0.000585 | 0.176816 | 0.000625 | 0.186000 | -5.762973 | 0.392082 | 2543 |
| PH2 | -7.707343 | 0.000267 | 0.242468 | 0.000288 | 0.244000 | -0.961238 | 0.180987 | 610 |
| PH3 | -8.346722 | 0.000297 | 0.381844 | 0.000317 | 0.389000 | -4.490361 | 0.199092 | 889 |
| S2 | -20.383884 | 0.000874 | 0.160189 | 0.000899 | 0.164000 | -2.391634 | 0.563876 | 4209 |
| SO | -26.204030 | 0.000807 | 0.199344 | 0.000820 | 0.200700 | -0.851098 | 0.514585 | 2239 |
| SO2 | -42.296103 | 0.005871 | 0.398578 | 0.005875 | 0.414400 | -9.928614 | 3.686681 | 12283 |
| Si2 | -7.636762 | 0.000526 | 0.116423 | 0.000558 | 0.121000 | -2.872118 | 0.350000 | 2332 |
| Si2H6 | -11.374302 | 0.001091 | 0.853943 | 0.001107 | 0.849000 | 3.101642 | 0.694596 | 29250 |
| SiH2_1A1 | -5.004371 | 0.000299 | 0.244195 | 0.000313 | 0.243000 | 0.750010 | 0.196653 | 302 |
| SiH2_3B1 | -4.973388 | 0.000238 | 0.213212 | 0.000256 | 0.210000 | 2.015474 | 0.160451 | 269 |
| SiH3 | -5.625027 | 0.000373 | 0.364848 | 0.000385 | 0.363000 | 1.159498 | 0.241336 | 1302 |
| SiH4 | -6.279817 | 0.000685 | 0.519634 | 0.000691 | 0.515000 | 2.908075 | 0.433856 | 2019 |
| SiO | -19.958859 | 0.000768 | 0.305851 | 0.000780 | 0.306700 | -0.532719 | 0.489741 | 845 |
MUD SD
2020-07-22 16:09:45 +02:00
|---------+------------+----------+----------+----------+-----------+------------+----------+-------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 3.39 | 0.77 | -0.59 | 4.44 | 0.34 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 3.39 +/- 0.77
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1/2$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-0.50
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+---------|
| Be | -0.998262 | | | | 11 |
| C | -5.426287 | | | | 142 |
| Cl | -14.945871 | | | | 1745 |
| F | -24.216187 | | | | 332 |
| H | -0.502296 | | | | 1 |
| Li | -0.196739 | | | | 1 |
| N | -9.802906 | | | | 278 |
| Na | -0.182371 | | | | 1 |
| O | -15.914975 | | | | 369 |
| P | -6.465047 | | | | 659 |
| S | -10.111838 | | | | 1094 |
| Si | -3.759602 | | | | 273 |
|---------+------------+----------+----------+------------+---------|
| BeH | -1.582425 | 0.081867 | 0.079400 | 1.547929 | 141 |
| C2H2 | -12.491868 | 0.634701 | 0.642400 | -4.831432 | 24583 |
| C2H4 | -13.744979 | 0.883220 | 0.899000 | -9.902176 | 48984 |
| C2H6 | -14.984867 | 1.118515 | 1.136900 | -11.536821 | 387245 |
| CH | -6.054906 | 0.126323 | 0.133900 | -4.754955 | 1207 |
| CH2_1A1 | -6.704228 | 0.273349 | 0.288900 | -9.758615 | 1463 |
| CH2_3B1 | -6.732656 | 0.301776 | 0.304100 | -1.458423 | 2609 |
| CH3 | -7.415705 | 0.482530 | 0.490800 | -5.189750 | 3357 |
| CH3Cl | -22.496886 | 0.617839 | 0.631000 | -8.258935 | 401797 |
| CH4 | -8.091636 | 0.656164 | 0.670300 | -8.870454 | 27417 |
| CN | -15.500623 | 0.271430 | 0.288800 | -10.899857 | 22915 |
| CO | -21.746748 | 0.405486 | 0.413700 | -5.154533 | 10430 |
| CO2 | -37.874991 | 0.618753 | 0.621400 | -1.660920 | 92560 |
| CS | -15.799741 | 0.261616 | 0.274000 | -7.771368 | 149631 |
| Cl2 | -29.984427 | 0.092684 | 0.094000 | -0.825724 | 188008 |
| ClF | -39.259993 | 0.097935 | 0.100100 | -1.358376 | 46952 |
| ClO | -30.961899 | 0.101053 | 0.104700 | -2.288617 | 87113 |
| F2 | -48.486273 | 0.053899 | 0.062200 | -5.208688 | 8432 |
| H2CO | -22.931847 | 0.585993 | 0.596700 | -6.719052 | 43317 |
| H2O | -17.271322 | 0.351755 | 0.371900 | -12.641249 | 1685 |
| H2O2 | -33.239150 | 0.404607 | 0.429400 | -15.557645 | 91645 |
| H2S | -11.395645 | 0.279215 | 0.292000 | -8.022687 | 5996 |
| H3COH | -24.150723 | 0.800276 | 0.818700 | -11.561197 | 145275 |
| H3CSH | -18.285085 | 0.737775 | 0.757000 | -12.063768 | 1661290 |
| HCN | -16.216291 | 0.484802 | 0.496900 | -7.591671 | 37520 |
| HCO | -22.281172 | 0.437613 | 0.444700 | -4.447041 | 103416 |
| HCl | -15.611645 | 0.163478 | 0.171000 | -4.720164 | 6332 |
| HF | -24.930165 | 0.211682 | 0.226100 | -9.047528 | 1228 |
| HOCl | -31.616075 | 0.252932 | 0.264700 | -7.384381 | 97849 |
| Li2 | -0.429005 | 0.035528 | 0.038900 | -2.116218 | 11 |
| LiF | -24.633580 | 0.220654 | 0.222000 | -0.844350 | 881 |
| LiH | -0.785530 | 0.086495 | 0.092430 | -3.724376 | 11 |
| N2 | -19.952279 | 0.346468 | 0.364600 | -11.377891 | 8914 |
| N2H4 | -22.281405 | 0.666410 | 0.699600 | -20.827273 | 202086 |
| NH | -10.431265 | 0.126064 | 0.133500 | -4.666383 | 1194 |
| NH2 | -11.085105 | 0.277607 | 0.290400 | -8.027840 | 4200 |
| NH3 | -11.764141 | 0.454347 | 0.475500 | -13.273966 | 6186 |
| NO | -25.953965 | 0.236084 | 0.244500 | -5.280981 | 22374 |
| Na2 | -0.389555 | 0.024814 | 0.026800 | -1.246371 | 11 |
| NaCl | -15.283496 | 0.155254 | 0.157400 | -1.346838 | 5758 |
| O2 | -32.020282 | 0.190331 | 0.192400 | -1.298124 | 19081 |
| OH | -16.579077 | 0.161805 | 0.170200 | -5.267788 | 1692 |
| P2 | -13.097941 | 0.167847 | 0.186000 | -11.390941 | 220607 |
| PH2 | -7.702488 | 0.232850 | 0.244000 | -6.997041 | 7371 |
| PH3 | -8.338959 | 0.367024 | 0.389000 | -13.790226 | 25692 |
| S2 | -20.386929 | 0.163252 | 0.164000 | -0.469184 | 1342830 |
| SO | -26.225340 | 0.198527 | 0.200700 | -1.363889 | 145468 |
| SO2 | -42.344413 | 0.402624 | 0.414400 | -7.389652 | 1389460 |
| Si2 | -7.631560 | 0.112356 | 0.121000 | -5.423939 | 139264 |
| Si2H6 | -11.359756 | 0.826776 | 0.849000 | -13.946087 | 6730478 |
| SiH2_1A1 | -4.996287 | 0.232093 | 0.243000 | -6.844398 | 3641 |
| SiH2_3B1 | -4.971317 | 0.207123 | 0.210000 | -1.805359 | 4235 |
| SiH3 | -5.618778 | 0.352288 | 0.363000 | -6.722127 | 20069 |
| SiH4 | -6.269140 | 0.500354 | 0.515000 | -9.190360 | 41778 |
| SiO | -19.970646 | 0.296069 | 0.306700 | -6.671243 | 26149 |
|---------+------------+----------+----------+------------+---------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 6.77 | -6.71 | 4.56 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 6.77
**** QMC without Jastrow
***** Table
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.007273 | 0.000009 | | | | | |
| C | -5.422968 | 0.000059 | | | | | |
| Cl | -14.953296 | 0.000209 | | | | | |
| F | -24.191160 | 0.000154 | | | | | |
| H | -0.500003 | 0.000003 | | | | | |
| Li | -0.196326 | 0.000001 | | | | | |
| N | -9.791066 | 0.000107 | | | | | |
| Na | -0.182144 | 0.000002 | | | | | |
| O | -15.894932 | 0.000153 | | | | | |
| P | -6.470170 | 0.000104 | | | | | |
| S | -10.118934 | 0.000134 | | | | | |
| Si | -3.763979 | 0.000054 | | | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| C2H2 | -12.494688 | 0.001235 | 0.648746 | 0.001241 | 0.642400 | 3.982276 | 0.778450 |
| C2H4 | -13.747089 | 0.000912 | 0.901140 | 0.000920 | 0.899000 | 1.343007 | 0.577336 |
| C2H6 | -14.985170 | 0.001895 | 1.139215 | 0.001899 | 1.136900 | 1.452418 | 1.191346 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.056925 | 0.000143 | 0.133954 | 0.000155 | 0.133900 | 0.033677 | 0.097047 |
updated data
2020-06-08 01:23:18 +02:00
| CH2_1A1 | -6.712542 | 0.000231 | 0.289567 | 0.000239 | 0.288900 | 0.418832 | 0.149699 |
| CH2_3B1 | -6.728932 | 0.000180 | 0.305958 | 0.000190 | 0.304100 | 1.165904 | 0.118975 |
| CH3 | -7.415797 | 0.000290 | 0.492820 | 0.000296 | 0.490800 | 1.267433 | 0.185621 |
| CH3Cl | -22.505354 | 0.001446 | 0.629080 | 0.001463 | 0.631000 | -1.204557 | 0.917741 |
| CH4 | -8.096248 | 0.000660 | 0.673268 | 0.000663 | 0.670300 | 1.862189 | 0.416055 |
| CN | -15.503306 | 0.000713 | 0.289272 | 0.000724 | 0.288800 | 0.296287 | 0.454036 |
| CO | -21.733058 | 0.000647 | 0.415158 | 0.000667 | 0.413700 | 0.915093 | 0.418591 |
| CO2 | -37.835639 | 0.001461 | 0.622807 | 0.001494 | 0.621400 | 0.882948 | 0.937235 |
| CS | -15.813849 | 0.001321 | 0.271948 | 0.001329 | 0.274000 | -1.287607 | 0.833910 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.999495 | 0.000811 | 0.092903 | 0.000912 | 0.094000 | -0.688477 | 0.572592 |
| ClF | -39.240347 | 0.001286 | 0.095891 | 0.001312 | 0.100100 | -2.641149 | 0.823116 |
| ClO | -30.948563 | 0.000697 | 0.100335 | 0.000744 | 0.104700 | -2.739001 | 0.466689 |
updated data
2020-06-08 01:23:18 +02:00
| F2 | -48.436023 | 0.001138 | 0.053704 | 0.001179 | 0.062200 | -5.331380 | 0.740021 |
| H2CO | -22.915040 | 0.001390 | 0.597134 | 0.001400 | 0.596700 | 0.272229 | 0.878441 |
| H2O | -17.257413 | 0.000339 | 0.362474 | 0.000372 | 0.371900 | -5.914913 | 0.233416 |
| H2O2 | -33.203269 | 0.001407 | 0.413398 | 0.001439 | 0.429400 | -10.041147 | 0.903240 |
| H2S | -11.408073 | 0.000327 | 0.289133 | 0.000354 | 0.292000 | -1.799156 | 0.221884 |
| H3COH | -24.131302 | 0.001079 | 0.813389 | 0.001091 | 0.818700 | -3.332420 | 0.684594 |
| H3CSH | -18.295769 | 0.002132 | 0.753855 | 0.002137 | 0.757000 | -1.973515 | 1.340994 |
| HCN | -16.215590 | 0.000516 | 0.501553 | 0.000530 | 0.496900 | 2.919772 | 0.332894 |
| HCO | -22.262855 | 0.000653 | 0.444952 | 0.000673 | 0.444700 | 0.157981 | 0.422590 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.623938 | 0.000347 | 0.170638 | 0.000405 | 0.171000 | -0.226874 | 0.254259 |
updated data
2020-06-08 01:23:18 +02:00
| HF | -24.909404 | 0.000297 | 0.218241 | 0.000335 | 0.226100 | -4.931461 | 0.209988 |
| HOCl | -31.605993 | 0.002131 | 0.257761 | 0.002147 | 0.264700 | -4.354028 | 1.346990 |
| Li2 | -0.431440 | 0.000008 | 0.038788 | 0.000008 | 0.038900 | -0.070155 | 0.005267 |
| LiF | -24.610538 | 0.000294 | 0.223053 | 0.000332 | 0.222000 | 0.660455 | 0.208127 |
| LiH | -0.788315 | 0.000019 | 0.091986 | 0.000020 | 0.092430 | -0.278642 | 0.012388 |
| N2 | -19.943693 | 0.000729 | 0.361561 | 0.000760 | 0.364600 | -1.907298 | 0.477133 |
| N2H4 | -22.265700 | 0.000962 | 0.683554 | 0.000986 | 0.699600 | -10.068869 | 0.618588 |
| NH | -10.420721 | 0.000217 | 0.129651 | 0.000242 | 0.133500 | -2.415160 | 0.152002 |
| NH2 | -11.077790 | 0.000288 | 0.286717 | 0.000307 | 0.290400 | -2.310806 | 0.192766 |
| NH3 | -11.760358 | 0.000449 | 0.469282 | 0.000462 | 0.475500 | -3.901685 | 0.289631 |
| NO | -25.923592 | 0.000854 | 0.237593 | 0.000874 | 0.244500 | -4.333962 | 0.548545 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.391055 | 0.000005 | 0.026768 | 0.000006 | 0.026800 | -0.020205 | 0.003912 |
| NaCl | -15.293398 | 0.000342 | 0.157958 | 0.000401 | 0.157400 | 0.349899 | 0.251619 |
updated data
2020-06-08 01:23:18 +02:00
| O2 | -31.976905 | 0.001067 | 0.187040 | 0.001110 | 0.192400 | -3.363144 | 0.696373 |
| OH | -16.560082 | 0.000235 | 0.165146 | 0.000280 | 0.170200 | -3.171243 | 0.175821 |
| P2 | -13.116811 | 0.000986 | 0.176472 | 0.001008 | 0.186000 | -5.978864 | 0.632247 |
| PH2 | -7.712944 | 0.000335 | 0.242768 | 0.000351 | 0.244000 | -0.772977 | 0.220325 |
| PH3 | -8.352406 | 0.000430 | 0.382227 | 0.000442 | 0.389000 | -4.250335 | 0.277514 |
| S2 | -20.401970 | 0.001287 | 0.164103 | 0.001314 | 0.164000 | 0.064341 | 0.824779 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.211899 | 0.000713 | 0.198033 | 0.000742 | 0.200700 | -1.673620 | 0.465348 |
| SO2 | -42.321035 | 0.001403 | 0.412237 | 0.001442 | 0.414400 | -1.357073 | 0.905064 |
updated data
2020-06-08 01:23:18 +02:00
| Si2 | -7.643183 | 0.000914 | 0.115225 | 0.000920 | 0.121000 | -3.623714 | 0.577273 |
| Si2H6 | -11.372307 | 0.001113 | 0.844329 | 0.001118 | 0.849000 | -2.930841 | 0.701582 |
| SiH2_1A1 | -5.008728 | 0.000218 | 0.244743 | 0.000224 | 0.243000 | 1.093599 | 0.140808 |
| SiH2_3B1 | -4.976426 | 0.000188 | 0.212441 | 0.000196 | 0.210000 | 1.531464 | 0.122724 |
| SiH3 | -5.628312 | 0.000438 | 0.364323 | 0.000441 | 0.363000 | 0.829994 | 0.276744 |
| SiH4 | -6.282931 | 0.000659 | 0.518938 | 0.000661 | 0.515000 | 2.471428 | 0.414901 |
| SiO | -19.963617 | 0.001184 | 0.304706 | 0.001195 | 0.306700 | -1.251553 | 0.749863 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | | | | | | 2.30 | 0.60 |
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
***** MAD = 2.30 +/- 0.60
**** QMC with Jastrow
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-0.50
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| Be | -1.007279 | 0.000010 | | | | | | 11 |
| C | -5.423300 | 0.000028 | | | | | | 142 |
| Cl | -14.952683 | 0.000062 | | | | | | 1745 |
| F | -24.190436 | 0.000075 | | | | | | 332 |
| H | -0.499985 | 0.000011 | | | | | | 1 |
| Li | -0.196399 | 0.000005 | | | | | | 1 |
| N | -9.790924 | 0.000035 | | | | | | 278 |
| Na | -0.182137 | 0.000007 | | | | | | 1 |
| O | -15.894747 | 0.000067 | | | | | | 369 |
| P | -6.470037 | 0.000035 | | | | | | 659 |
| S | -10.119025 | 0.000035 | | | | | | 1094 |
| Si | -3.763903 | 0.000028 | | | | | | 273 |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
| BeH | -1.588032 | 0.000589 | 0.080752 | 0.000589 | 0.079400 | 0.848293 | 0.369822 | 141 |
| C2H2 | -12.496830 | 0.000139 | 0.650259 | 0.000151 | 0.642400 | 4.931311 | 0.094797 | 24583 |
| C2H4 | -13.748335 | 0.000253 | 0.901793 | 0.000263 | 0.899000 | 1.752944 | 0.165097 | 48984 |
| C2H6 | -14.985987 | 0.000354 | 1.139475 | 0.000364 | 1.136900 | 1.616022 | 0.228669 | 387245 |
| CH | -6.057005 | 0.000034 | 0.133720 | 0.000045 | 0.133900 | -0.113147 | 0.028276 | 1207 |
| CH2_1A1 | -6.712121 | 0.000156 | 0.288850 | 0.000160 | 0.288900 | -0.031542 | 0.100246 | 1463 |
| CH2_3B1 | -6.728900 | 0.000059 | 0.305629 | 0.000069 | 0.304100 | 0.959761 | 0.043049 | 2609 |
| CH3 | -7.415471 | 0.000072 | 0.492215 | 0.000084 | 0.490800 | 0.888074 | 0.052768 | 3357 |
| CH3Cl | -22.505299 | 0.000372 | 0.629360 | 0.000380 | 0.631000 | -1.029174 | 0.238397 | 401797 |
| CH4 | -8.094962 | 0.000117 | 0.671721 | 0.000128 | 0.670300 | 0.891799 | 0.080400 | 27417 |
| CN | -15.501002 | 0.000128 | 0.286778 | 0.000135 | 0.288800 | -1.268868 | 0.085020 | 22915 |
| CO | -21.732238 | 0.000207 | 0.414190 | 0.000220 | 0.413700 | 0.307489 | 0.137747 | 10430 |
| CO2 | -37.834814 | 0.000405 | 0.622019 | 0.000427 | 0.621400 | 0.388267 | 0.268207 | 92560 |
| CS | -15.813266 | 0.000148 | 0.270940 | 0.000154 | 0.274000 | -1.920002 | 0.096742 | 149631 |
| Cl2 | -29.998521 | 0.000254 | 0.093154 | 0.000283 | 0.094000 | -0.530997 | 0.177333 | 188008 |
| ClF | -39.237751 | 0.000529 | 0.094632 | 0.000538 | 0.100100 | -3.431508 | 0.337383 | 46952 |
| ClO | -30.946811 | 0.000668 | 0.099381 | 0.000675 | 0.104700 | -3.337889 | 0.423311 | 87113 |
| F2 | -48.431519 | 0.000442 | 0.050646 | 0.000466 | 0.062200 | -7.250132 | 0.292662 | 8432 |
| H2CO | -22.914978 | 0.000451 | 0.596960 | 0.000457 | 0.596700 | 0.163005 | 0.286691 | 43317 |
| H2O | -17.256930 | 0.000133 | 0.362213 | 0.000150 | 0.371900 | -6.078877 | 0.094134 | 1685 |
| H2O2 | -33.202255 | 0.000303 | 0.412790 | 0.000332 | 0.429400 | -10.422696 | 0.208441 | 91645 |
| H2S | -11.408279 | 0.000096 | 0.289284 | 0.000105 | 0.292000 | -1.704594 | 0.065613 | 5996 |
| H3COH | -24.131103 | 0.000308 | 0.813114 | 0.000320 | 0.818700 | -3.505144 | 0.200689 | 145275 |
| H3CSH | -18.294959 | 0.000174 | 0.752693 | 0.000185 | 0.757000 | -2.702788 | 0.116026 | 1661290 |
| HCN | -16.213835 | 0.000178 | 0.499625 | 0.000183 | 0.496900 | 1.710061 | 0.115079 | 37520 |
| HCO | -22.261112 | 0.000252 | 0.443079 | 0.000262 | 0.444700 | -1.017257 | 0.164520 | 103416 |
| HCl | -15.622819 | 0.000098 | 0.170150 | 0.000117 | 0.171000 | -0.533467 | 0.073175 | 6332 |
| HF | -24.907600 | 0.000195 | 0.217179 | 0.000209 | 0.226100 | -5.598263 | 0.131401 | 1228 |
| HOCl | -31.604134 | 0.000421 | 0.256718 | 0.000431 | 0.264700 | -5.008728 | 0.270249 | 97849 |
| Li2 | -0.431447 | 0.000021 | 0.038648 | 0.000024 | 0.038900 | -0.157824 | 0.014916 | 11 |
| LiF | -24.608673 | 0.000148 | 0.221837 | 0.000166 | 0.222000 | -0.102139 | 0.104155 | 881 |
| LiH | -0.788327 | 0.000040 | 0.091942 | 0.000041 | 0.092430 | -0.306019 | 0.026010 | 11 |
| N2 | -19.941389 | 0.000208 | 0.359541 | 0.000219 | 0.364600 | -3.174437 | 0.137387 | 8914 |
| N2H4 | -22.263237 | 0.000279 | 0.681449 | 0.000291 | 0.699600 | -11.390179 | 0.182758 | 202086 |
| NH | -10.420457 | 0.000137 | 0.129548 | 0.000142 | 0.133500 | -2.479749 | 0.088842 | 1194 |
| NH2 | -11.077395 | 0.000094 | 0.286500 | 0.000103 | 0.290400 | -2.447085 | 0.064421 | 4200 |
| NH3 | -11.759862 | 0.000048 | 0.468983 | 0.000068 | 0.475500 | -4.089655 | 0.042624 | 6186 |
| NO | -25.922931 | 0.000257 | 0.237260 | 0.000268 | 0.244500 | -4.543008 | 0.168125 | 22374 |
| Na2 | -0.391058 | 0.000020 | 0.026784 | 0.000024 | 0.026800 | -0.010004 | 0.015159 | 11 |
| NaCl | -15.292371 | 0.000103 | 0.157551 | 0.000121 | 0.157400 | 0.094553 | 0.075647 | 5758 |
| O2 | -31.976012 | 0.000258 | 0.186517 | 0.000290 | 0.192400 | -3.691362 | 0.181988 | 19081 |
| OH | -16.560473 | 0.000068 | 0.165740 | 0.000096 | 0.170200 | -2.798447 | 0.060214 | 1692 |
| P2 | -13.118336 | 0.000191 | 0.178262 | 0.000204 | 0.186000 | -4.855680 | 0.127801 | 220607 |
| PH2 | -7.712593 | 0.000079 | 0.242586 | 0.000089 | 0.244000 | -0.887604 | 0.055943 | 7371 |
| PH3 | -8.351722 | 0.000110 | 0.381730 | 0.000120 | 0.389000 | -4.562036 | 0.075358 | 25692 |
| S2 | -20.398476 | 0.000149 | 0.160426 | 0.000164 | 0.164000 | -2.242847 | 0.103092 | 1342830 |
| SO | -26.210784 | 0.000392 | 0.197012 | 0.000399 | 0.200700 | -2.314168 | 0.250272 | 145468 |
| SO2 | -42.314560 | 0.000791 | 0.406040 | 0.000803 | 0.414400 | -5.245835 | 0.504063 | 1389460 |
| Si2 | -7.644133 | 0.000079 | 0.116326 | 0.000097 | 0.121000 | -2.932796 | 0.060904 | 139264 |
| Si2H6 | -11.378951 | 0.000240 | 0.851233 | 0.000256 | 0.849000 | 1.401391 | 0.160643 | 6730478 |
| SiH2_1A1 | -5.008642 | 0.000074 | 0.244769 | 0.000083 | 0.243000 | 1.109872 | 0.051919 | 3641 |
| SiH2_3B1 | -4.976342 | 0.000071 | 0.212469 | 0.000080 | 0.210000 | 1.549174 | 0.050184 | 4235 |
| SiH3 | -5.627411 | 0.000065 | 0.363552 | 0.000079 | 0.363000 | 0.346558 | 0.049341 | 20069 |
| SiH4 | -6.281142 | 0.000138 | 0.517298 | 0.000148 | 0.515000 | 1.442121 | 0.092620 | 41778 |
| SiO | -19.963472 | 0.000273 | 0.304821 | 0.000282 | 0.306700 | -1.178797 | 0.177217 | 26149 |
|---------+------------+----------+----------+----------+-----------+------------+----------+---------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 2.46 | 0.18 | -1.72 | 3.02 | 0.06 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 2.46 +/- 0.18
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1$
updated data
2020-06-08 01:23:18 +02:00
**** CIPSI
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-cipsi-1.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+----------|
| Be | -1.004590 | | | | 10 |
| C | -5.426316 | | | | 595 |
| Cl | -14.950775 | | | | 14342 |
| F | -24.226718 | | | | 2075 |
| H | -0.500912 | | | | 1 |
| Li | -0.196167 | | | | 1 |
| N | -9.805482 | | | | 1010 |
| Na | -0.181859 | | | | 1 |
| O | -15.916920 | | | | 2197 |
| P | -6.468202 | | | | 2442 |
| S | -10.115949 | | | | 10386 |
| Si | -3.761555 | | | | 1077 |
|---------+------------+----------+----------+------------+----------|
| BeH | -1.581295 | 0.075793 | 0.079400 | -2.263666 | 433 |
| C2H2 | -12.488261 | 0.633806 | 0.642400 | -5.392909 | 1724878 |
| C2H4 | -13.740253 | 0.883973 | 0.899000 | -9.429309 | 10195715 |
| C2H6 | -14.974869 | 1.116766 | 1.136900 | -12.634429 | 1342000 |
| CH | -6.054007 | 0.126780 | 0.133900 | -4.468142 | 8664 |
| CH2_1A1 | -6.704677 | 0.276538 | 0.288900 | -7.757554 | 21073 |
| CH2_3B1 | -6.729974 | 0.301834 | 0.304100 | -1.421740 | 17180 |
| CH3 | -7.412471 | 0.483419 | 0.490800 | -4.631504 | 53073 |
| CH3Cl | -22.496305 | 0.616478 | 0.631000 | -9.112655 | 12059155 |
| CH4 | -8.089555 | 0.659591 | 0.670300 | -6.719762 | 586258 |
| CN | -15.498796 | 0.266998 | 0.288800 | -13.681140 | 2339948 |
| CO | -21.742030 | 0.398794 | 0.413700 | -9.353728 | 825873 |
| CO2 | -37.863440 | 0.603285 | 0.621400 | -11.367516 | 10551823 |
| CS | -15.804672 | 0.262407 | 0.274000 | -7.274581 | 12788080 |
| Cl2 | -29.989661 | 0.088111 | 0.094000 | -3.695499 | 12649041 |
| ClF | -39.264756 | 0.087263 | 0.100100 | -8.055144 | 6058905 |
| ClO | -30.958888 | 0.091193 | 0.104700 | -8.475641 | 10688267 |
| F2 | -48.490135 | 0.036699 | 0.062200 | -16.002263 | 402515 |
| H2CO | -22.924975 | 0.579915 | 0.596700 | -10.532790 | 6396819 |
| H2O | -17.270606 | 0.351863 | 0.371900 | -12.573679 | 25915 |
| H2O2 | -33.229068 | 0.393404 | 0.429400 | -22.587767 | 13264605 |
| H2S | -11.400389 | 0.282617 | 0.292000 | -5.888208 | 201179 |
| H3COH | -24.143007 | 0.796123 | 0.818700 | -14.167006 | 13019016 |
| H3CSH | -18.273976 | 0.728063 | 0.757000 | -18.158141 | 1329615 |
| HCN | -16.210057 | 0.477347 | 0.496900 | -12.269523 | 1516119 |
| HCO | -22.273743 | 0.429595 | 0.444700 | -9.478440 | 11299202 |
| HCl | -15.617871 | 0.166184 | 0.171000 | -3.021801 | 104095 |
| HF | -24.938806 | 0.211175 | 0.226100 | -9.365274 | 10957 |
| HOCl | -31.614009 | 0.245402 | 0.264700 | -12.109566 | 13009384 |
| Li2 | -0.430399 | 0.038065 | 0.038900 | -0.523966 | 44 |
| LiF | -24.638816 | 0.215931 | 0.222000 | -3.808194 | 13044 |
| LiH | -0.784321 | 0.087243 | 0.092430 | -3.255145 | 41 |
| N2 | -19.943468 | 0.332504 | 0.364600 | -20.140693 | 788381 |
| N2H4 | -22.267946 | 0.653334 | 0.699600 | -29.032225 | 13887352 |
| NH | -10.428705 | 0.122311 | 0.133500 | -7.021327 | 9467 |
| NH2 | -11.080938 | 0.273632 | 0.290400 | -10.522195 | 60047 |
| NH3 | -11.760796 | 0.452578 | 0.475500 | -14.383571 | 202812 |
| NO | -25.942374 | 0.219972 | 0.244500 | -15.391587 | 1297991 |
| Na2 | -0.389558 | 0.025840 | 0.026800 | -0.602301 | 22 |
| NaCl | -15.288006 | 0.155373 | 0.157400 | -1.272018 | 97509 |
| O2 | -32.010191 | 0.176351 | 0.192400 | -10.071008 | 1576234 |
| OH | -16.577892 | 0.160060 | 0.170200 | -6.362841 | 11196 |
| P2 | -13.106612 | 0.170208 | 0.186000 | -9.909477 | 13592438 |
| PH2 | -7.705149 | 0.235124 | 0.244000 | -5.570016 | 242081 |
| PH3 | -8.341888 | 0.370950 | 0.389000 | -11.326691 | 1018764 |
| S2 | -20.389652 | 0.157755 | 0.164000 | -3.918892 | 18860200 |
| SO | -26.222120 | 0.189251 | 0.200700 | -7.184305 | 19459285 |
| SO2 | -42.330625 | 0.380836 | 0.414400 | -21.061450 | 10290826 |
| Si2 | -7.636181 | 0.113070 | 0.121000 | -4.976334 | 5101174 |
| Si2H6 | -11.355831 | 0.827248 | 0.849000 | -13.649441 | 1873959 |
| SiH2_1A1 | -4.999600 | 0.236221 | 0.243000 | -4.253971 | 48779 |
| SiH2_3B1 | -4.971003 | 0.207623 | 0.210000 | -1.491483 | 70543 |
| SiH3 | -5.619455 | 0.355164 | 0.363000 | -4.917347 | 475546 |
| SiH4 | -6.270920 | 0.505717 | 0.515000 | -5.825457 | 1594422 |
| SiO | -19.969677 | 0.291202 | 0.306700 | -9.725354 | 1660400 |
|---------+------------+----------+----------+------------+----------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 9.06 | -9.06 | 5.88 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 9.06
**** QMC with Jastrow
***** Table
More data
2020-06-12 00:57:41 +02:00
#+NAME: tz-dmc-1.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| Be | -1.009333 | 0.000023 | 0.000000 | 0.000032 | | | | 10 |
| C | -5.429952 | 0.000254 | 0.000000 | 0.000360 | | | | 595 |
| Cl | -14.966696 | 0.000236 | 0.000000 | 0.000334 | | | | 14342 |
| F | -24.189361 | 0.000258 | 0.000000 | 0.000365 | | | | 2075 |
| H | -0.500004 | 0.000003 | 0.000000 | 0.000005 | | | | 1 |
| Li | -0.196327 | 0.000001 | 0.000000 | 0.000002 | | | | 1 |
| N | -9.796123 | 0.000634 | 0.000000 | 0.000896 | | | | 1010 |
| Na | -0.182143 | 0.000002 | 0.000000 | 0.000003 | | | | 1 |
| O | -15.897308 | 0.000167 | 0.000000 | 0.000236 | | | | 2197 |
| P | -6.474481 | 0.000451 | 0.000000 | 0.000638 | | | | 2442 |
| S | -10.128988 | 0.000160 | 0.000000 | 0.000226 | | | | 10386 |
| Si | -3.766828 | 0.000191 | 0.000000 | 0.000270 | | | | 1077 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
| BeH | -1.587760 | 0.000404 | 0.078422 | 0.000405 | 0.079400 | -0.613625 | 0.254225 | 433 |
| C2H2 | -12.501205 | 0.000477 | 0.641292 | 0.000697 | 0.642400 | -0.695563 | 0.437438 | 1724878 |
| C2H4 | -13.752980 | 0.001163 | 0.893057 | 0.001269 | 0.899000 | -3.729083 | 0.796528 | 10195715 |
| C2H6 | -14.986407 | 0.001131 | 1.126476 | 0.001240 | 1.136900 | -6.541293 | 0.778411 | 1342000 |
| CH | -6.063568 | 0.000138 | 0.133611 | 0.000289 | 0.133900 | -0.181404 | 0.181661 | 8664 |
| CH2_1A1 | -6.717705 | 0.000218 | 0.287744 | 0.000335 | 0.288900 | -0.725514 | 0.210234 | 21073 |
| CH2_3B1 | -6.731842 | 0.000180 | 0.301881 | 0.000312 | 0.304100 | -1.392327 | 0.195630 | 17180 |
| CH3 | -7.417017 | 0.000286 | 0.487052 | 0.000383 | 0.490800 | -2.352058 | 0.240377 | 53073 |
| CH3Cl | -22.512367 | 0.003390 | 0.615706 | 0.003407 | 0.631000 | -9.597160 | 2.138213 | 12059155 |
| CH4 | -8.095743 | 0.000843 | 0.665773 | 0.000881 | 0.670300 | -2.840799 | 0.552812 | 586258 |
| CN | -15.509921 | 0.002042 | 0.283845 | 0.002153 | 0.288800 | -3.109134 | 1.351245 | 2339948 |
| CO | -21.736593 | 0.002474 | 0.409333 | 0.002493 | 0.413700 | -2.740306 | 1.564333 | 825873 |
| CO2 | -37.834149 | 0.001030 | 0.609581 | 0.001112 | 0.621400 | -7.416365 | 0.697814 | 10551823 |
| CS | -15.829831 | 0.001401 | 0.270891 | 0.001432 | 0.274000 | -1.951220 | 0.898880 | 12788080 |
| Cl2 | -30.018175 | 0.001747 | 0.084783 | 0.001810 | 0.094000 | -5.783619 | 1.135684 | 12649041 |
| ClF | -39.255045 | 0.003115 | 0.098988 | 0.003134 | 0.100100 | -0.697741 | 1.966796 | 6058905 |
| ClO | -30.958774 | 0.001094 | 0.094771 | 0.001131 | 0.104700 | -6.230738 | 0.709881 | 10688267 |
| F2 | -48.423955 | 0.001149 | 0.045233 | 0.001259 | 0.062200 | -10.646862 | 0.790293 | 402515 |
| H2CO | -22.914273 | 0.002474 | 0.587004 | 0.002493 | 0.596700 | -6.084427 | 1.564160 | 6396819 |
| H2O | -17.257799 | 0.000249 | 0.360482 | 0.000300 | 0.371900 | -7.164861 | 0.188259 | 25915 |
| H2O2 | -33.201854 | 0.001451 | 0.407229 | 0.001489 | 0.429400 | -13.912448 | 0.934071 | 13264605 |
| H2S | -11.416652 | 0.000452 | 0.287655 | 0.000480 | 0.292000 | -2.726256 | 0.300976 | 201179 |
| H3COH | -24.100072 | 0.001474 | 0.772794 | 0.001505 | 0.818700 | -28.806168 | 0.944554 | 13019016 |
| H3CSH | -18.301426 | 0.001376 | 0.742468 | 0.001409 | 0.757000 | -9.118962 | 0.884061 | 1329615 |
| HCN | -16.222226 | 0.002577 | 0.496146 | 0.002666 | 0.496900 | -0.473224 | 1.672950 | 1516119 |
| HCO | -22.262605 | 0.002012 | 0.435340 | 0.002035 | 0.444700 | -5.873355 | 1.277162 | 11299202 |
| HCl | -15.635528 | 0.000529 | 0.168828 | 0.000580 | 0.171000 | -1.362840 | 0.363821 | 104095 |
| HF | -24.906637 | 0.000675 | 0.217271 | 0.000723 | 0.226100 | -5.540270 | 0.453406 | 10957 |
| HOCl | -31.612011 | 0.001290 | 0.248003 | 0.001322 | 0.264700 | -10.477520 | 0.829696 | 13009384 |
| Li2 | -0.431540 | 0.000021 | 0.038886 | 0.000021 | 0.038900 | -0.008849 | 0.012984 | 44 |
| LiF | -24.605932 | 0.000703 | 0.220244 | 0.000748 | 0.222000 | -1.101968 | 0.469642 | 13044 |
| LiH | -0.788442 | 0.000037 | 0.092110 | 0.000037 | 0.092430 | -0.200593 | 0.023276 | 41 |
| N2 | -19.949860 | 0.000510 | 0.357614 | 0.001366 | 0.364600 | -4.383977 | 0.857123 | 788381 |
| N2H4 | -22.272664 | 0.001553 | 0.680400 | 0.002005 | 0.699600 | -12.048205 | 1.257986 | 13887352 |
| NH | -10.425105 | 0.000181 | 0.128977 | 0.000659 | 0.133500 | -2.837971 | 0.413506 | 9467 |
| NH2 | -11.081505 | 0.000371 | 0.285373 | 0.000735 | 0.290400 | -3.154370 | 0.460917 | 60047 |
| NH3 | -11.761277 | 0.000333 | 0.465141 | 0.000716 | 0.475500 | -6.500636 | 0.449305 | 202812 |
| NO | -25.933701 | 0.002844 | 0.240270 | 0.002919 | 0.244500 | -2.654498 | 1.831658 | 1297991 |
| Na2 | -0.390864 | 0.000024 | 0.026578 | 0.000024 | 0.026800 | -0.139466 | 0.015163 | 22 |
| NaCl | -15.305524 | 0.000510 | 0.156685 | 0.000562 | 0.157400 | -0.448759 | 0.352652 | 97509 |
| O2 | -31.981433 | 0.003611 | 0.186818 | 0.003626 | 0.192400 | -3.503007 | 2.275653 | 1576234 |
| OH | -16.562215 | 0.000325 | 0.164903 | 0.000365 | 0.170200 | -3.323968 | 0.229135 | 11196 |
| P2 | -13.129317 | 0.000741 | 0.180355 | 0.001167 | 0.186000 | -3.542582 | 0.732195 | 13592438 |
| PH2 | -7.719066 | 0.000307 | 0.244576 | 0.000546 | 0.244000 | 0.361317 | 0.342375 | 242081 |
| PH3 | -8.357136 | 0.000652 | 0.382641 | 0.000793 | 0.389000 | -3.990083 | 0.497469 | 1018764 |
| S2 | -20.416423 | 0.001144 | 0.158447 | 0.001188 | 0.164000 | -3.484794 | 0.745671 | 18860200 |
| SO | -26.220705 | 0.002360 | 0.194409 | 0.002372 | 0.200700 | -3.947798 | 1.488270 | 19459285 |
| SO2 | -42.313367 | 0.001371 | 0.389763 | 0.001420 | 0.414400 | -15.459897 | 0.891301 | 10290826 |
| Si2 | -7.646091 | 0.000638 | 0.112435 | 0.000744 | 0.121000 | -5.374410 | 0.466847 | 5101174 |
| Si2H6 | -11.383403 | 0.000714 | 0.849720 | 0.000810 | 0.849000 | 0.452119 | 0.508139 | 1873959 |
| SiH2_1A1 | -5.011546 | 0.000151 | 0.244710 | 0.000243 | 0.243000 | 1.072803 | 0.152680 | 48779 |
| SiH2_3B1 | -4.979101 | 0.000156 | 0.212264 | 0.000247 | 0.210000 | 1.420988 | 0.154720 | 70543 |
| SiH3 | -5.630771 | 0.000326 | 0.363930 | 0.000378 | 0.363000 | 0.583770 | 0.236933 | 475546 |
| SiH4 | -6.282083 | 0.000683 | 0.515237 | 0.000709 | 0.515000 | 0.148971 | 0.445190 | 1594422 |
| SiO | -19.967377 | 0.002598 | 0.303241 | 0.002611 | 0.306700 | -2.170380 | 1.638215 | 1660400 |
|---------+------------+----------+----------+----------+-----------+------------+----------+----------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 4.38 | 0.94 | -4.24 | 5.11 | 0.31 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
updated data
2020-06-08 01:23:18 +02:00
***** MAD = 4.38 +/- 0.94
***** Figure
#+BEGIN_SRC gnuplot :var data=data-g2-qmc-tz-1.0-jast :output file :file data-g2-qmc-tz-1.0-jast.png
reset
set xtics rotate
plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 notitle
#+END_SRC
#+RESULTS:
[[file:data-g2-qmc-tz-1.0-jast.png]]
Working on MAD
2020-08-02 19:15:57 +02:00
*** FCI
**** CIPSI
***** Table
#+NAME: tz-cipsi-inf
FCI results
2020-08-03 17:39:05 +02:00
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.008492 | 0.000096 | 0.000000 | 0.000136 | | | |
| C | -5.428008 | 0.000013 | 0.000000 | 0.000018 | | | |
| Cl | -14.946282 | 0.000006 | 0.000000 | 0.000008 | | | |
| F | -24.163567 | 0.000015 | 0.000000 | 0.000022 | | | |
| H | -0.499043 | 0.000000 | | 0.000000 | | | |
| Li | -0.196093 | 0.000000 | | 0.000000 | | | |
| N | -9.790978 | 0.000017 | 0.000000 | 0.000024 | | | |
| Na | -0.181799 | 0.000000 | | 0.000000 | | | |
| O | -15.882573 | 0.000003 | 0.000000 | 0.000005 | | | |
| P | -6.469736 | 0.000011 | 0.000000 | 0.000016 | | | |
| S | -10.116024 | 0.000004 | 0.000000 | 0.000005 | | | |
| Si | -3.763624 | 0.000004 | 0.000000 | 0.000006 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.581896 | 0.000006 | 0.074361 | 0.000096 | 0.079400 | -3.161966 | 0.060369 |
| C2H2 | -12.480026 | 0.000012 | 0.625924 | 0.000029 | 0.642400 | -10.338930 | 0.018082 |
| C2H4 | -13.728870 | 0.000006 | 0.876682 | 0.000027 | 0.899000 | -14.004549 | 0.016869 |
| C2H6 | -14.962048 | 0.000071 | 1.111774 | 0.000075 | 1.136900 | -15.766666 | 0.047243 |
| CH | -6.056891 | 0.000012 | 0.129840 | 0.000018 | 0.133900 | -2.547402 | 0.011185 |
| CH2_1A1 | -6.707051 | 0.000001 | 0.280957 | 0.000013 | 0.288900 | -4.984375 | 0.008216 |
| CH2_3B1 | -6.722856 | 0.000001 | 0.296762 | 0.000013 | 0.304100 | -4.604681 | 0.008211 |
| CH3 | -7.405038 | 0.000003 | 0.479901 | 0.000013 | 0.490800 | -6.839150 | 0.008352 |
| CH3Cl | -22.482202 | 0.000192 | 0.610783 | 0.000192 | 0.631000 | -12.686100 | 0.120698 |
| CH4 | -8.081441 | 0.000003 | 0.657261 | 0.000013 | 0.670300 | -8.182009 | 0.008369 |
| CN | -15.492696 | 0.000012 | 0.273709 | 0.000025 | 0.288800 | -9.469446 | 0.015446 |
| CO | -21.711419 | 0.000010 | 0.400838 | 0.000017 | 0.413700 | -8.070933 | 0.010478 |
| CO2 | -37.789127 | 0.000280 | 0.595973 | 0.000280 | 0.621400 | -15.955684 | 0.175794 |
| CS | -15.804633 | 0.000026 | 0.260602 | 0.000029 | 0.274000 | -8.407530 | 0.018250 |
| Cl2 | -29.976481 | 0.000134 | 0.083918 | 0.000134 | 0.094000 | -6.326863 | 0.084129 |
| ClF | -39.198263 | 0.000065 | 0.088414 | 0.000067 | 0.100100 | -7.333314 | 0.042078 |
| ClO | -30.920322 | 0.000119 | 0.091467 | 0.000119 | 0.104700 | -8.303758 | 0.074797 |
| F2 | -48.381050 | 0.000011 | 0.053916 | 0.000033 | 0.062200 | -5.198481 | 0.020403 |
| H2CO | -22.886870 | 0.000011 | 0.578203 | 0.000018 | 0.596700 | -11.607272 | 0.011035 |
| H2O | -17.232161 | 0.000002 | 0.351502 | 0.000004 | 0.371900 | -12.799685 | 0.002568 |
| H2O2 | -33.162975 | 0.000103 | 0.399743 | 0.000103 | 0.429400 | -18.610108 | 0.064945 |
| H2S | -11.396719 | 0.000001 | 0.282610 | 0.000004 | 0.292000 | -5.892275 | 0.002478 |
| H3COH | -24.097503 | 0.000398 | 0.790750 | 0.000399 | 0.818700 | -17.539036 | 0.250143 |
| H3CSH | -18.272893 | 0.000166 | 0.732690 | 0.000167 | 0.757000 | -15.254781 | 0.104485 |
| HCN | -16.197340 | 0.000001 | 0.479311 | 0.000021 | 0.496900 | -11.037336 | 0.013463 |
| HCO | -22.237063 | 0.000102 | 0.427439 | 0.000103 | 0.444700 | -10.831638 | 0.064768 |
| HCl | -15.610478 | 0.000005 | 0.165154 | 0.000008 | 0.171000 | -3.668681 | 0.004717 |
| HF | -24.874009 | 0.000000 | 0.211399 | 0.000015 | 0.226100 | -9.225112 | 0.009632 |
| HOCl | -31.572985 | 0.000036 | 0.245087 | 0.000037 | 0.264700 | -12.307511 | 0.023157 |
| Li2 | -0.431306 | 0.000048 | 0.039119 | 0.000048 | 0.038900 | 0.137726 | 0.029851 |
| LiF | -24.572038 | 0.000009 | 0.212377 | 0.000018 | 0.222000 | -6.038485 | 0.011269 |
| LiH | -0.786051 | 0.000034 | 0.090914 | 0.000034 | 0.092430 | -0.951129 | 0.021442 |
| N2 | -19.925579 | 0.000008 | 0.343623 | 0.000035 | 0.364600 | -13.163277 | 0.021925 |
| NH | -10.414483 | 0.000006 | 0.124462 | 0.000018 | 0.133500 | -5.671668 | 0.011214 |
| NH2 | -11.064666 | 0.000004 | 0.275602 | 0.000017 | 0.290400 | -9.286012 | 0.010906 |
| NH3 | -11.741160 | 0.000000 | 0.453054 | 0.000017 | 0.475500 | -14.085378 | 0.010649 |
| NO | -25.900393 | 0.000020 | 0.226841 | 0.000026 | 0.244500 | -11.080954 | 0.016437 |
| Na2 | -0.390168 | 0.000066 | 0.026569 | 0.000066 | 0.026800 | -0.144798 | 0.041560 |
| NaCl | -15.276352 | 0.000004 | 0.148271 | 0.000007 | 0.157400 | -5.728608 | 0.004347 |
| O2 | -31.944180 | 0.000053 | 0.179034 | 0.000053 | 0.192400 | -8.387280 | 0.033467 |
| OH | -16.541732 | 0.000004 | 0.160116 | 0.000005 | 0.170200 | -6.327848 | 0.003100 |
| P2 | -13.105438 | 0.000014 | 0.165967 | 0.000026 | 0.186000 | -12.571102 | 0.016616 |
| PH2 | -7.704737 | 0.000000 | 0.236915 | 0.000011 | 0.244000 | -4.445601 | 0.007088 |
| PH3 | -8.340666 | 0.000004 | 0.373802 | 0.000012 | 0.389000 | -9.536878 | 0.007448 |
| S2 | -20.381825 | 0.000029 | 0.149778 | 0.000030 | 0.164000 | -8.924422 | 0.018780 |
| SO | -26.184583 | 0.000246 | 0.185987 | 0.000246 | 0.200700 | -9.232806 | 0.154426 |
| SO2 | -42.262457 | 0.000074 | 0.381287 | 0.000074 | 0.414400 | -20.778582 | 0.046732 |
| Si2 | -7.643107 | 0.004558 | 0.115858 | 0.004558 | 0.121000 | -3.226625 | 2.860189 |
| Si2H6 | -11.360066 | 0.000104 | 0.838559 | 0.000104 | 0.849000 | -6.551537 | 0.065468 |
| SiH2_1A1 | -5.002130 | 0.000004 | 0.240420 | 0.000006 | 0.243000 | -1.619239 | 0.003653 |
| SiH2_3B1 | -4.970075 | 0.000002 | 0.208365 | 0.000005 | 0.210000 | -1.026192 | 0.002970 |
| SiH3 | -5.618663 | 0.000006 | 0.357910 | 0.000008 | 0.363000 | -3.193957 | 0.004849 |
| SiH4 | -6.270622 | 0.000003 | 0.510826 | 0.000005 | 0.515000 | -2.619390 | 0.003405 |
| SiO | -19.937310 | 0.000003 | 0.291113 | 0.000006 | 0.306700 | -9.781036 | 0.004031 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | 8.43 | 0.39 | -8.43 | 4.87 | 0.07 | | |
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
***** [#B] MAD = 8.43(39)
Removed F2
2020-08-08 00:51:39 +02:00
** VQZ
R scripts and data
2020-07-13 02:23:59 +02:00
*** CCSD(T)
More data
2020-06-12 00:57:41 +02:00
**** Table
#+NAME: qz-ccsdt
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.009630 | | | |
| C | -5.431625 | | | |
| Cl | -14.966606 | | | |
| F | -24.185858 | | | |
| H | -0.499916 | | | |
| Li | -0.196307 | | | |
| N | -9.798032 | | | |
| Na | -0.181980 | | | |
| O | -15.897220 | | | |
| P | -6.475063 | | | |
| S | -10.127554 | | | |
| Si | -3.766083 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.588693 | 0.079148 | 0.079400 | -0.158381 |
| C2H2 | -12.497962 | 0.634880 | 0.642400 | -4.718627 |
| C2H4 | -13.748624 | 0.885711 | 0.899000 | -8.338980 |
| C2H6 | -14.983956 | 1.121211 | 1.136900 | -9.844858 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.063322 | 0.131782 | 0.133900 | -1.329284 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.715727 | 0.284271 | 0.288900 | -2.905053 |
| CH2_3B1 | -6.730719 | 0.299262 | 0.304100 | -3.035889 |
| CH3 | -7.415146 | 0.483774 | 0.490800 | -4.409049 |
| CH3Cl | -22.517441 | 0.619462 | 0.631000 | -7.240005 |
| CH4 | -8.093188 | 0.661900 | 0.670300 | -5.271213 |
| CN | -15.508665 | 0.279009 | 0.288800 | -6.143988 |
| CO | -21.737434 | 0.408590 | 0.413700 | -3.206882 |
| CO2 | -37.835937 | 0.609872 | 0.621400 | -7.233662 |
| CS | -15.827248 | 0.268069 | 0.274000 | -3.721846 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -30.024045 | 0.090834 | 0.094000 | -1.986971 |
| ClF | -39.248024 | 0.095561 | 0.100100 | -2.848329 |
| ClO | -30.962404 | 0.098578 | 0.104700 | -3.841333 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.429318 | 0.057603 | 0.062200 | -2.884515 |
| H2CO | -22.915905 | 0.587228 | 0.596700 | -5.943614 |
| H2O | -17.255568 | 0.358516 | 0.371900 | -8.398330 |
| H2O2 | -33.205024 | 0.410751 | 0.429400 | -11.702127 |
| H2S | -11.415620 | 0.288234 | 0.292000 | -2.363501 |
| H3COH | -24.130100 | 0.801592 | 0.818700 | -10.735687 |
| H3CSH | -18.302410 | 0.743567 | 0.757000 | -8.429457 |
| HCN | -16.218749 | 0.489177 | 0.496900 | -4.846491 |
| HCO | -22.263922 | 0.435162 | 0.444700 | -5.985318 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.635201 | 0.168679 | 0.171000 | -1.456303 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.901984 | 0.216210 | 0.226100 | -6.205772 |
| HOCl | -31.618416 | 0.254674 | 0.264700 | -6.291255 |
| Li2 | -0.431450 | 0.038836 | 0.038900 | -0.040420 |
| LiF | -24.599303 | 0.217138 | 0.222000 | -3.050674 |
| LiH | -0.787778 | 0.091555 | 0.092430 | -0.549226 |
| N2 | -19.950557 | 0.354494 | 0.364600 | -6.341628 |
| N2H4 | -22.265923 | 0.670196 | 0.699600 | -18.451185 |
| NH | -10.425746 | 0.127799 | 0.133500 | -3.577669 |
| NH2 | -11.079649 | 0.281785 | 0.290400 | -5.405904 |
| NH3 | -11.759160 | 0.461381 | 0.475500 | -8.859937 |
| NO | -25.930152 | 0.234900 | 0.244500 | -6.024226 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.390679 | 0.026719 | 0.026800 | -0.050912 |
| NaCl | -15.302335 | 0.153750 | 0.157400 | -2.290587 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.979613 | 0.185173 | 0.192400 | -4.535157 |
| OH | -16.561506 | 0.164370 | 0.170200 | -3.658685 |
| P2 | -13.127173 | 0.177047 | 0.186000 | -5.618317 |
| PH2 | -7.716932 | 0.242037 | 0.244000 | -1.231855 |
| PH3 | -8.355575 | 0.380764 | 0.389000 | -5.167860 |
| S2 | -20.413971 | 0.158863 | 0.164000 | -3.223716 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.220100 | 0.195325 | 0.200700 | -3.372844 |
| SO2 | -42.326303 | 0.404308 | 0.414400 | -6.332828 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.650055 | 0.117888 | 0.121000 | -1.952632 |
| Si2H6 | -11.382209 | 0.850547 | 0.849000 | 0.970490 |
| SiH2_1A1 | -5.010012 | 0.244097 | 0.243000 | 0.688283 |
| SiH2_3B1 | -4.977435 | 0.211520 | 0.210000 | 0.953656 |
| SiH3 | -5.628432 | 0.362600 | 0.363000 | -0.250802 |
| SiH4 | -6.282376 | 0.516629 | 0.515000 | 1.022373 |
| SiO | -19.964702 | 0.301399 | 0.306700 | -3.326636 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 4.52 | -4.38 | 3.60 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
**** MAD = 4.52
R scripts and data
2020-07-13 02:23:59 +02:00
*** DFT
More data
2020-06-12 00:57:41 +02:00
**** PBE
***** Table
#+NAME: qz-pbe
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.996113 | | | |
| C | -5.419470 | | | |
| Cl | -14.944710 | | | |
| F | -24.193963 | | | |
| H | -0.499094 | | | |
| Li | -0.200892 | | | |
| N | -9.787765 | | | |
| Na | -0.187644 | | | |
| O | -15.900388 | | | |
| P | -6.463886 | | | |
| S | -10.113756 | | | |
| Si | -3.765284 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.585461 | 0.090254 | 0.079400 | 6.810859 |
| C2H2 | -12.488592 | 0.651463 | 0.642400 | 5.686932 |
| C2H4 | -13.736782 | 0.901463 | 0.899000 | 1.545791 |
| C2H6 | -14.966450 | 1.132943 | 1.136900 | -2.483005 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.052660 | 0.134095 | 0.133900 | 0.122198 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.698745 | 0.281086 | 0.288900 | -4.903179 |
| CH2_3B1 | -6.729359 | 0.311700 | 0.304100 | 4.768983 |
| CH3 | -7.409139 | 0.492385 | 0.490800 | 0.994623 |
| CH3Cl | -22.491130 | 0.629667 | 0.631000 | -0.836418 |
| CH4 | -8.080418 | 0.664570 | 0.670300 | -3.595759 |
| CN | -15.511957 | 0.304722 | 0.288800 | 9.991015 |
| CO | -21.735759 | 0.415900 | 0.413700 | 1.380417 |
| CO2 | -37.861779 | 0.641531 | 0.621400 | 12.632694 |
| CS | -15.811579 | 0.278352 | 0.274000 | 2.731125 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.992204 | 0.102785 | 0.094000 | 5.512432 |
| ClF | -39.248033 | 0.109360 | 0.100100 | 5.811056 |
| ClO | -30.967368 | 0.122270 | 0.104700 | 11.025649 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.459866 | 0.071941 | 0.062200 | 6.112297 |
| H2CO | -22.920021 | 0.601974 | 0.596700 | 3.309249 |
| H2O | -17.255624 | 0.357046 | 0.371900 | -9.320794 |
| H2O2 | -33.220408 | 0.421442 | 0.429400 | -4.993414 |
| H2S | -11.398268 | 0.286323 | 0.292000 | -3.562416 |
| H3COH | -24.127495 | 0.811259 | 0.818700 | -4.669484 |
| H3CSH | -18.282355 | 0.752751 | 0.757000 | -2.666170 |
| HCN | -16.213545 | 0.507216 | 0.496900 | 6.473084 |
| HCO | -22.275067 | 0.456114 | 0.444700 | 7.162174 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.610589 | 0.166785 | 0.171000 | -2.645028 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.907159 | 0.214102 | 0.226100 | -7.528823 |
| HOCl | -31.610199 | 0.266007 | 0.264700 | 0.820118 |
| Li2 | -0.428778 | 0.026993 | 0.038900 | -7.471700 |
| LiF | -24.608982 | 0.214127 | 0.222000 | -4.940238 |
| LiH | -0.783966 | 0.083979 | 0.092430 | -5.303148 |
| N2 | -19.947513 | 0.371984 | 0.364600 | 4.633387 |
| N2H4 | -22.264991 | 0.693084 | 0.699600 | -4.088952 |
| NH | -10.425731 | 0.138871 | 0.133500 | 3.370565 |
| NH2 | -11.079235 | 0.293282 | 0.290400 | 1.808213 |
| NH3 | -11.753182 | 0.468134 | 0.475500 | -4.622301 |
| NO | -25.946807 | 0.258654 | 0.244500 | 8.881465 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.394252 | 0.018964 | 0.026800 | -4.917279 |
| NaCl | -15.279954 | 0.147600 | 0.157400 | -6.149729 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -32.012615 | 0.211838 | 0.192400 | 12.197753 |
| OH | -16.566564 | 0.167082 | 0.170200 | -1.956880 |
| P2 | -13.119844 | 0.192073 | 0.186000 | 3.810736 |
| PH2 | -7.709285 | 0.247210 | 0.244000 | 2.014502 |
| PH3 | -8.342126 | 0.380957 | 0.389000 | -5.046939 |
| S2 | -20.407875 | 0.180363 | 0.164000 | 10.267925 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.230786 | 0.216642 | 0.200700 | 10.003855 |
| SO2 | -42.348182 | 0.433649 | 0.414400 | 12.079208 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.658985 | 0.128417 | 0.121000 | 4.654209 |
| Si2H6 | -11.352960 | 0.827826 | 0.849000 | -13.286890 |
| SiH2_1A1 | -4.999649 | 0.236176 | 0.243000 | -4.281950 |
| SiH2_3B1 | -4.975344 | 0.211872 | 0.210000 | 1.174493 |
| SiH3 | -5.618258 | 0.355690 | 0.363000 | -4.586834 |
| SiH4 | -6.262304 | 0.500642 | 0.515000 | -9.009586 |
| SiO | -19.969823 | 0.304150 | 0.306700 | -1.599921 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 5.31 | 0.79 | 6.27 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 5.31
**** BLYP
***** Table
#+NAME: qz-blyp
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.991021 | | | |
| C | -5.412598 | | | |
| Cl | -14.919841 | | | |
| F | -24.196641 | | | |
| H | -0.496668 | | | |
| Li | -0.196523 | | | |
| N | -9.774215 | | | |
| Na | -0.183513 | | | |
| O | -15.896302 | | | |
| P | -6.436362 | | | |
| S | -10.088113 | | | |
| Si | -3.746117 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.581105 | 0.093416 | 0.079400 | 8.794900 |
| C2H2 | -12.444933 | 0.626402 | 0.642400 | -10.039185 |
| C2H4 | -13.685815 | 0.873948 | 0.899000 | -15.720380 |
| C2H6 | -14.907022 | 1.101818 | 1.136900 | -22.014161 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.043997 | 0.134732 | 0.133900 | 0.521937 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.687178 | 0.281244 | 0.288900 | -4.804164 |
| CH2_3B1 | -6.706316 | 0.300382 | 0.304100 | -2.333016 |
| CH3 | -7.385337 | 0.482736 | 0.490800 | -5.060413 |
| CH3Cl | -22.429883 | 0.607440 | 0.631000 | -14.784249 |
| CH4 | -8.052982 | 0.653713 | 0.670300 | -10.408709 |
| CN | -15.475762 | 0.288949 | 0.288800 | 0.093706 |
| CO | -21.708370 | 0.399470 | 0.413700 | -8.929264 |
| CO2 | -37.811066 | 0.605864 | 0.621400 | -9.748869 |
| CS | -15.763990 | 0.263279 | 0.274000 | -6.727259 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.928995 | 0.089312 | 0.094000 | -2.941646 |
| ClF | -39.215763 | 0.099281 | 0.100100 | -0.514109 |
| ClO | -30.926204 | 0.110061 | 0.104700 | 3.364026 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.459108 | 0.065827 | 0.062200 | 2.275710 |
| H2CO | -22.884610 | 0.582374 | 0.596700 | -8.989620 |
| H2O | -17.241272 | 0.351634 | 0.371900 | -12.717165 |
| H2O2 | -33.194243 | 0.408302 | 0.429400 | -13.238958 |
| H2S | -11.365291 | 0.283842 | 0.292000 | -5.119299 |
| H3COH | -24.084315 | 0.788744 | 0.818700 | -18.797902 |
| H3CSH | -18.217455 | 0.730072 | 0.757000 | -16.897596 |
| HCN | -16.175282 | 0.491801 | 0.496900 | -3.199774 |
| HCO | -22.242930 | 0.437362 | 0.444700 | -4.604523 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.579836 | 0.163327 | 0.171000 | -4.814990 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.903739 | 0.210430 | 0.226100 | -9.832805 |
| HOCl | -31.565360 | 0.252548 | 0.264700 | -7.625330 |
| Li2 | -0.423060 | 0.030014 | 0.038900 | -5.575805 |
| LiF | -24.608480 | 0.215317 | 0.222000 | -4.193856 |
| LiH | -0.786232 | 0.093041 | 0.092430 | 0.383328 |
| N2 | -19.912735 | 0.364304 | 0.364600 | -0.185701 |
| N2H4 | -22.214434 | 0.679331 | 0.699600 | -12.718722 |
| NH | -10.410820 | 0.139936 | 0.133500 | 4.038817 |
| NH2 | -11.060764 | 0.293212 | 0.290400 | 1.764813 |
| NH3 | -11.729136 | 0.464916 | 0.475500 | -6.641279 |
| NO | -25.917673 | 0.247156 | 0.244500 | 1.666632 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.388370 | 0.021343 | 0.026800 | -3.424291 |
| NaCl | -15.250389 | 0.147034 | 0.157400 | -6.504637 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.987788 | 0.195183 | 0.192400 | 1.746637 |
| OH | -16.558490 | 0.165520 | 0.170200 | -2.936645 |
| P2 | -13.062675 | 0.189951 | 0.186000 | 2.479422 |
| PH2 | -7.681612 | 0.251914 | 0.244000 | 4.966423 |
| PH3 | -8.312789 | 0.386423 | 0.389000 | -1.616968 |
| S2 | -20.342707 | 0.166480 | 0.164000 | 1.556511 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.188802 | 0.204387 | 0.200700 | 2.313621 |
| SO2 | -42.287717 | 0.407000 | 0.414400 | -4.643549 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.612194 | 0.119959 | 0.121000 | -0.652987 |
| Si2H6 | -11.307383 | 0.835140 | 0.849000 | -8.697220 |
| SiH2_1A1 | -4.983426 | 0.243973 | 0.243000 | 0.610412 |
| SiH2_3B1 | -4.951731 | 0.212278 | 0.210000 | 1.429302 |
| SiH3 | -5.598245 | 0.362124 | 0.363000 | -0.549741 |
| SiH4 | -6.244183 | 0.511393 | 0.515000 | -2.263286 |
| SiO | -19.943358 | 0.300938 | 0.306700 | -3.615500 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 5.86 | -4.47 | 6.43 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 5.86
**** PBE0
***** Table
#+NAME: qz-pbe0
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -0.997452 | | | |
| C | -5.422029 | | | |
| Cl | -14.950878 | | | |
| F | -24.192415 | | | |
| H | -0.500774 | | | |
| Li | -0.201291 | | | |
| N | -9.792066 | | | |
| Na | -0.187727 | | | |
| O | -15.900799 | | | |
| P | -6.467975 | | | |
| S | -10.118676 | | | |
| Si | -3.766609 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.588594 | 0.090369 | 0.079400 | 6.883073 |
| C2H2 | -12.485145 | 0.639540 | 0.642400 | -1.794676 |
| C2H4 | -13.740661 | 0.893509 | 0.899000 | -3.445750 |
| C2H6 | -14.978721 | 1.130021 | 1.136900 | -4.316348 |
Moustache
2020-06-26 15:19:33 +02:00
| CH | -6.054538 | 0.131735 | 0.133900 | -1.358557 |
More data
2020-06-12 00:57:41 +02:00
| CH2_1A1 | -6.701849 | 0.278273 | 0.288900 | -6.668662 |
| CH2_3B1 | -6.734346 | 0.310770 | 0.304100 | 4.185512 |
| CH3 | -7.415620 | 0.491270 | 0.490800 | 0.295188 |
| CH3Cl | -22.499556 | 0.624328 | 0.631000 | -4.186577 |
| CH4 | -8.088442 | 0.663318 | 0.670300 | -4.381238 |
| CN | -15.493699 | 0.279605 | 0.288800 | -5.769987 |
| CO | -21.722253 | 0.399425 | 0.413700 | -8.957910 |
| CO2 | -37.833733 | 0.610105 | 0.621400 | -7.087414 |
| CS | -15.803592 | 0.262888 | 0.274000 | -6.972920 |
Moustache
2020-06-26 15:19:33 +02:00
| Cl2 | -29.995791 | 0.094036 | 0.094000 | 0.022690 |
| ClF | -39.236734 | 0.093441 | 0.100100 | -4.178380 |
| ClO | -30.954652 | 0.102975 | 0.104700 | -1.082362 |
More data
2020-06-12 00:57:41 +02:00
| F2 | -48.430335 | 0.045504 | 0.062200 | -10.476798 |
| H2CO | -22.909527 | 0.585152 | 0.596700 | -7.246535 |
| H2O | -17.250915 | 0.348568 | 0.371900 | -14.640869 |
| H2O2 | -33.199395 | 0.396249 | 0.429400 | -20.802315 |
| H2S | -11.403814 | 0.283591 | 0.292000 | -5.276874 |
| H3COH | -24.125892 | 0.799969 | 0.818700 | -11.754054 |
| H3CSH | -18.291108 | 0.747309 | 0.757000 | -6.081038 |
| HCN | -16.202675 | 0.487807 | 0.496900 | -5.706188 |
| HCO | -22.260629 | 0.437027 | 0.444700 | -4.814763 |
Moustache
2020-06-26 15:19:33 +02:00
| HCl | -15.616600 | 0.164948 | 0.171000 | -3.797412 |
More data
2020-06-12 00:57:41 +02:00
| HF | -24.901005 | 0.207816 | 0.226100 | -11.473292 |
| HOCl | -31.601767 | 0.249317 | 0.264700 | -9.653257 |
| Li2 | -0.429768 | 0.027186 | 0.038900 | -7.350531 |
| LiF | -24.598395 | 0.204688 | 0.222000 | -10.863154 |
| LiH | -0.785007 | 0.082943 | 0.092430 | -5.953161 |
| N2 | -19.932145 | 0.348013 | 0.364600 | -10.408226 |
| N2H4 | -22.261313 | 0.674087 | 0.699600 | -16.009406 |
| NH | -10.427051 | 0.134212 | 0.133500 | 0.446761 |
| NH2 | -11.079782 | 0.286169 | 0.290400 | -2.654784 |
| NH3 | -11.754277 | 0.459890 | 0.475500 | -9.795326 |
| NO | -25.926359 | 0.233495 | 0.244500 | -6.906061 |
Moustache
2020-06-26 15:19:33 +02:00
| Na2 | -0.394385 | 0.018931 | 0.026800 | -4.937734 |
| NaCl | -15.284925 | 0.146320 | 0.157400 | -6.952581 |
More data
2020-06-12 00:57:41 +02:00
| O2 | -31.987936 | 0.186337 | 0.192400 | -3.804315 |
| OH | -16.563529 | 0.161956 | 0.170200 | -5.173102 |
| P2 | -13.112544 | 0.176594 | 0.186000 | -5.902083 |
| PH2 | -7.714100 | 0.244578 | 0.244000 | 0.362752 |
| PH3 | -8.348230 | 0.377934 | 0.389000 | -6.943844 |
| S2 | -20.405906 | 0.168555 | 0.164000 | 2.858570 |
Moustache
2020-06-26 15:19:33 +02:00
| SO | -26.217245 | 0.197770 | 0.200700 | -1.838761 |
| SO2 | -42.317092 | 0.396818 | 0.414400 | -11.033038 |
More data
2020-06-12 00:57:41 +02:00
| Si2 | -7.655617 | 0.122398 | 0.121000 | 0.877309 |
| Si2H6 | -11.369931 | 0.832069 | 0.849000 | -10.624086 |
| SiH2_1A1 | -5.003141 | 0.234985 | 0.243000 | -5.029784 |
| SiH2_3B1 | -4.980327 | 0.212170 | 0.210000 | 1.361798 |
| SiH3 | -5.626105 | 0.357174 | 0.363000 | -3.655693 |
| SiH4 | -6.272909 | 0.503205 | 0.515000 | -7.401532 |
| SiO | -19.953249 | 0.285840 | 0.306700 | -13.089596 |
|---------+------------+----------+----------+------------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 6.28 | -5.65 | 5.08 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 6.28
**** B3LYP
***** Table
#+NAME: qz-b3lyp
MUD SD
2020-07-22 16:09:45 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+------------+----------+----------+------------|
| Be | -1.001255 | | | |
| C | -5.432926 | | | |
| Cl | -14.960683 | | | |
| F | -24.226982 | | | |
| H | -0.501546 | | | |
| Li | -0.200648 | | | |
| N | -9.801448 | | | |
| Na | -0.187270 | | | |
| O | -15.923588 | | | |
| P | -6.464937 | | | |
| S | -10.122374 | | | |
| Si | -3.766700 | | | |
|---------+------------+----------+----------+------------|
| BeH | -1.596944 | 0.094142 | 0.079400 | 9.250975 |
| C2H2 | -12.496314 | 0.627370 | 0.642400 | -9.431554 |
| C2H4 | -13.753737 | 0.881700 | 0.899000 | -10.856141 |
| C2H6 | -14.992301 | 1.117171 | 1.136900 | -12.379953 |
| CH | -6.069189 | 0.134717 | 0.133900 | 0.512485 |
| CH2_1A1 | -6.719706 | 0.283687 | 0.288900 | -3.271109 |
| CH2_3B1 | -6.739885 | 0.303866 | 0.304100 | -0.146864 |
| CH3 | -7.425926 | 0.488361 | 0.490800 | -1.530256 |
| CH3Cl | -22.512309 | 0.614061 | 0.631000 | -10.629428 |
| CH4 | -8.101321 | 0.662210 | 0.670300 | -5.076642 |
| CN | -15.508332 | 0.273958 | 0.288800 | -9.313486 |
| CO | -21.750271 | 0.393758 | 0.413700 | -12.514055 |
| CO2 | -37.874378 | 0.594277 | 0.621400 | -17.019776 |
| CS | -15.811994 | 0.256694 | 0.274000 | -10.859752 |
| Cl2 | -30.007877 | 0.086511 | 0.094000 | -4.699652 |
| ClF | -39.279276 | 0.091611 | 0.100100 | -5.327128 |
| ClO | -30.983992 | 0.099721 | 0.104700 | -3.124255 |
| F2 | -48.503861 | 0.049897 | 0.062200 | -7.720035 |
| H2CO | -22.939619 | 0.580012 | 0.596700 | -10.471684 |
| H2O | -17.278376 | 0.351695 | 0.371900 | -12.678768 |
| H2O2 | -33.249734 | 0.399465 | 0.429400 | -18.784350 |
| H2S | -11.412149 | 0.286682 | 0.292000 | -3.337173 |
| H3COH | -24.157150 | 0.794451 | 0.818700 | -15.216770 |
| H3CSH | -18.300357 | 0.738872 | 0.757000 | -11.375799 |
| HCN | -16.220379 | 0.484459 | 0.496900 | -7.807004 |
| HCO | -22.288737 | 0.430677 | 0.444700 | -8.799560 |
| HCl | -15.627044 | 0.164814 | 0.171000 | -3.881629 |
| HF | -24.938080 | 0.209552 | 0.226100 | -10.384114 |
| HOCl | -31.632890 | 0.247073 | 0.264700 | -11.061366 |
| Li2 | -0.432372 | 0.031075 | 0.038900 | -4.910377 |
| LiF | -24.639077 | 0.211447 | 0.222000 | -6.622126 |
| LiH | -0.795699 | 0.093504 | 0.092430 | 0.673966 |
| N2 | -19.954026 | 0.351129 | 0.364600 | -8.453201 |
| N2H4 | -22.286544 | 0.677462 | 0.699600 | -13.891975 |
| NH | -10.440530 | 0.137535 | 0.133500 | 2.531993 |
| NH2 | -11.096101 | 0.291560 | 0.290400 | 0.727848 |
| NH3 | -11.771877 | 0.465789 | 0.475500 | -6.093546 |
| NO | -25.958333 | 0.233297 | 0.244500 | -7.030061 |
| Na2 | -0.396700 | 0.022161 | 0.026800 | -2.911108 |
| NaCl | -15.296696 | 0.148743 | 0.157400 | -5.432173 |
| O2 | -32.028914 | 0.181739 | 0.192400 | -6.689986 |
| OH | -16.589610 | 0.164476 | 0.170200 | -3.592173 |
| P2 | -13.111363 | 0.181489 | 0.186000 | -2.830788 |
| PH2 | -7.721268 | 0.253238 | 0.244000 | 5.796902 |
| PH3 | -8.359389 | 0.389813 | 0.389000 | 0.510226 |
| S2 | -20.406242 | 0.161494 | 0.164000 | -1.572441 |
| SO | -26.240935 | 0.194973 | 0.200700 | -3.593513 |
| SO2 | -42.359666 | 0.390116 | 0.414400 | -15.238359 |
| Si2 | -7.651391 | 0.117991 | 0.121000 | -1.887894 |
| Si2H6 | -11.393669 | 0.850991 | 0.849000 | 1.249087 |
| SiH2_1A1 | -5.016390 | 0.246597 | 0.243000 | 2.257138 |
| SiH2_3B1 | -4.985386 | 0.215594 | 0.210000 | 3.510128 |
| SiH3 | -5.639377 | 0.368038 | 0.363000 | 3.161610 |
| SiH4 | -6.292994 | 0.520108 | 0.515000 | 3.205273 |
| SiO | -19.982273 | 0.291986 | 0.306700 | -9.233249 |
|---------+------------+----------+----------+------------|
| | | 6.75 | -5.53 | 6.09 |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 6.75
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=0$
More data
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+-----------+------|
| Be | -0.996113 | | | | 5 |
| C | -5.415582 | | | | 7 |
| Cl | -14.941294 | | | | 15 |
| F | -24.190210 | | | | 6 |
| H | -0.498770 | | | | 1 |
| Li | -0.200729 | | | | 1 |
| N | -9.783480 | | | | 6 |
| Na | -0.187500 | | | | 1 |
| O | -15.894959 | | | | 9 |
| P | -6.462693 | | | | 6 |
| S | -10.109762 | | | | 19 |
| Si | -3.762672 | | | | 9 |
|---------+------------+----------+----------+-----------+------|
| BeH | -1.583115 | 0.088232 | 0.079400 | 5.541972 | 12 |
| C2H2 | -12.488328 | 0.659624 | 0.642400 | 10.808245 | 47 |
| C2H4 | -13.736638 | 0.910393 | 0.899000 | 7.149120 | 95 |
| C2H6 | -14.966045 | 1.142260 | 1.136900 | 3.363185 | 95 |
| CH | -6.048946 | 0.134595 | 0.133900 | 0.435808 | 18 |
| CH2_1A1 | -6.698453 | 0.285331 | 0.288900 | -2.239894 | 23 |
| CH2_3B1 | -6.721641 | 0.308519 | 0.304100 | 2.772746 | 17 |
| CH3 | -7.405463 | 0.493570 | 0.490800 | 1.738166 | 17 |
| CH3Cl | -22.490905 | 0.637718 | 0.631000 | 4.215912 | 191 |
| CH4 | -8.080312 | 0.669649 | 0.670300 | -0.408667 | 23 |
| CN | -15.507119 | 0.308057 | 0.288800 | 12.084231 | 119 |
| CO | -21.735532 | 0.424992 | 0.413700 | 7.085892 | 47 |
| CO2 | -37.861631 | 0.656132 | 0.621400 | 21.794739 | 95 |
| CS | -15.811131 | 0.285787 | 0.274000 | 7.396201 | 47 |
| Cl2 | -29.991930 | 0.109342 | 0.094000 | 9.627435 | 47 |
| ClF | -39.247872 | 0.116368 | 0.100100 | 10.208333 | 95 |
| ClO | -30.963320 | 0.127067 | 0.104700 | 14.035822 | 154 |
| F2 | -48.459420 | 0.079000 | 0.062200 | 10.541862 | 11 |
| H2CO | -22.919626 | 0.611545 | 0.596700 | 9.315159 | 95 |
| H2O | -17.255335 | 0.362836 | 0.371900 | -5.687902 | 11 |
| H2O2 | -33.220095 | 0.432637 | 0.429400 | 2.031210 | 95 |
| H2S | -11.398296 | 0.290993 | 0.292000 | -0.631958 | 47 |
| H3COH | -24.128034 | 0.822412 | 0.818700 | 2.329429 | 383 |
| H3CSH | -18.281264 | 0.760838 | 0.757000 | 2.408673 | 383 |
| HCN | -16.213189 | 0.515356 | 0.496900 | 11.581428 | 47 |
| HCO | -22.271978 | 0.462668 | 0.444700 | 11.275066 | 107 |
| HCl | -15.610265 | 0.170201 | 0.171000 | -0.501417 | 23 |
| HF | -24.906845 | 0.217864 | 0.226100 | -5.168297 | 5 |
| HOCl | -31.609821 | 0.274799 | 0.264700 | 6.336979 | 191 |
| Li2 | -0.428651 | 0.027192 | 0.038900 | -7.346835 | 5 |
| LiF | -24.608638 | 0.217698 | 0.222000 | -2.699415 | 23 |
| LiH | -0.783831 | 0.084331 | 0.092430 | -5.081944 | 5 |
| N2 | -19.947110 | 0.380149 | 0.364600 | 9.757363 | 11 |
| N2H4 | -22.265074 | 0.703032 | 0.699600 | 2.153374 | 191 |
| NH | -10.420125 | 0.137874 | 0.133500 | 2.744896 | 9 |
| NH2 | -11.075337 | 0.294316 | 0.290400 | 2.457367 | 17 |
| NH3 | -11.753018 | 0.473227 | 0.475500 | -1.426539 | 11 |
| NO | -25.943564 | 0.265125 | 0.244500 | 12.942112 | 39 |
| Na2 | -0.393863 | 0.018862 | 0.026800 | -4.980927 | 5 |
| NaCl | -15.279741 | 0.150947 | 0.157400 | -4.049106 | 47 |
| O2 | -32.007136 | 0.217219 | 0.192400 | 15.574170 | 19 |
| OH | -16.562626 | 0.168897 | 0.170200 | -0.817527 | 7 |
| P2 | -13.119641 | 0.194256 | 0.186000 | 5.180530 | 47 |
| PH2 | -7.705612 | 0.245379 | 0.244000 | 0.865167 | 75 |
| PH3 | -8.341991 | 0.382987 | 0.389000 | -3.773112 | 95 |
| S2 | -20.404837 | 0.185312 | 0.164000 | 13.373657 | 91 |
| SO | -26.226737 | 0.222016 | 0.200700 | 13.375968 | 137 |
| SO2 | -42.347928 | 0.448248 | 0.414400 | 21.240017 | 190 |
| Si2 | -7.653149 | 0.127804 | 0.121000 | 4.269585 | 71 |
| Si2H6 | -11.351844 | 0.833877 | 0.849000 | -9.490093 | 191 |
| SiH2_1A1 | -4.999333 | 0.239120 | 0.243000 | -2.435017 | 47 |
| SiH2_3B1 | -4.969709 | 0.209496 | 0.210000 | -0.316282 | 69 |
| SiH3 | -5.614626 | 0.355642 | 0.363000 | -4.617318 | 122 |
| SiH4 | -6.262873 | 0.505119 | 0.515000 | -6.200410 | 95 |
| SiO | -19.969703 | 0.312072 | 0.306700 | 3.370795 | 95 |
|---------+------------+----------+----------+-----------+------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 6.35 | 3.88 | 7.20 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 6.35
**** QMC with Jastrow
***** Table
#+NAME: qz-dmc-0.00
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------+------|
| Be | -0.998257 | 0.000053 | 0.000000 | 0.000075 | | | | 5 |
| C | -5.416982 | 0.000100 | 0.000000 | 0.000142 | | | | 7 |
| Cl | -14.941523 | 0.000161 | 0.000000 | 0.000228 | | | | 15 |
| F | -24.189470 | 0.000252 | 0.000000 | 0.000356 | | | | 6 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | | 1 |
| N | -9.789185 | 0.000093 | 0.000000 | 0.000132 | | | | 6 |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | | 1 |
| O | -15.893033 | 0.000140 | 0.000000 | 0.000197 | | | | 9 |
| P | -6.462550 | 0.000105 | 0.000000 | 0.000148 | | | | 6 |
| S | -10.108931 | 0.000147 | 0.000000 | 0.000208 | | | | 19 |
| Si | -3.758660 | 0.000096 | 0.000000 | 0.000135 | | | | 9 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+------|
| BeH | -1.588246 | 0.000084 | 0.089987 | 0.000099 | 0.079400 | 6.643330 | 0.062381 | 12 |
| C2H2 | -12.491964 | 0.000440 | 0.657994 | 0.000483 | 0.642400 | 9.785361 | 0.303235 | 47 |
| C2H4 | -13.744427 | 0.000251 | 0.910452 | 0.000322 | 0.899000 | 7.186096 | 0.202087 | 95 |
| C2H6 | -14.986022 | 0.000351 | 1.152040 | 0.000405 | 1.136900 | 9.500747 | 0.253828 | 95 |
| CH | -6.050004 | 0.000152 | 0.133019 | 0.000182 | 0.133900 | -0.552744 | 0.114077 | 18 |
| CH2_1A1 | -6.705378 | 0.000195 | 0.288390 | 0.000219 | 0.288900 | -0.319736 | 0.137646 | 23 |
| CH2_3B1 | -6.726726 | 0.000187 | 0.309738 | 0.000212 | 0.304100 | 3.538175 | 0.133286 | 17 |
| CH3 | -7.414007 | 0.000222 | 0.497017 | 0.000244 | 0.490800 | 3.901101 | 0.152954 | 17 |
| CH3Cl | -22.495070 | 0.000373 | 0.636557 | 0.000419 | 0.631000 | 3.486858 | 0.262726 | 191 |
| CH4 | -8.094375 | 0.000303 | 0.677381 | 0.000319 | 0.670300 | 4.443631 | 0.200209 | 23 |
| CN | -15.490216 | 0.000461 | 0.284049 | 0.000481 | 0.288800 | -2.981091 | 0.302079 | 119 |
| CO | -21.725909 | 0.000482 | 0.415893 | 0.000512 | 0.413700 | 1.376401 | 0.321142 | 47 |
| CO2 | -37.831330 | 0.000385 | 0.628281 | 0.000486 | 0.621400 | 4.317775 | 0.305191 | 95 |
| CS | -15.797010 | 0.000397 | 0.271097 | 0.000435 | 0.274000 | -1.821748 | 0.272866 | 47 |
| Cl2 | -29.976935 | 0.000242 | 0.093889 | 0.000403 | 0.094000 | -0.069604 | 0.253162 | 47 |
| ClF | -39.228659 | 0.000390 | 0.097667 | 0.000492 | 0.100100 | -1.527010 | 0.308621 | 95 |
| ClO | -30.934421 | 0.000293 | 0.099865 | 0.000362 | 0.104700 | -3.034285 | 0.227314 | 154 |
| F2 | -48.429157 | 0.000362 | 0.050217 | 0.000621 | 0.062200 | -7.519357 | 0.389442 | 11 |
| H2CO | -22.910746 | 0.000299 | 0.600725 | 0.000345 | 0.596700 | 2.525867 | 0.216443 | 95 |
| H2O | -17.258069 | 0.000281 | 0.365030 | 0.000313 | 0.371900 | -4.310869 | 0.196661 | 11 |
| H2O2 | -33.200067 | 0.000342 | 0.413994 | 0.000441 | 0.429400 | -9.667135 | 0.276916 | 95 |
| H2S | -11.399427 | 0.000293 | 0.290491 | 0.000328 | 0.292000 | -0.946842 | 0.205642 | 47 |
| H3COH | -24.131705 | 0.000519 | 0.821679 | 0.000547 | 0.818700 | 1.869087 | 0.343160 | 383 |
| H3CSH | -18.286397 | 0.000402 | 0.760473 | 0.000440 | 0.757000 | 2.179309 | 0.276279 | 383 |
| HCN | -16.208257 | 0.000508 | 0.502087 | 0.000526 | 0.496900 | 3.254822 | 0.329929 | 47 |
| HCO | -22.255600 | 0.000234 | 0.445582 | 0.000290 | 0.444700 | 0.553312 | 0.182042 | 107 |
| HCl | -15.612188 | 0.000262 | 0.170662 | 0.000308 | 0.171000 | -0.211815 | 0.193041 | 23 |
| HF | -24.909398 | 0.000327 | 0.219925 | 0.000412 | 0.226100 | -3.874563 | 0.258821 | 5 |
| HOCl | -31.593907 | 0.000403 | 0.259348 | 0.000456 | 0.264700 | -3.358706 | 0.286314 | 191 |
| Li2 | -0.427836 | 0.000061 | 0.035130 | 0.000061 | 0.038900 | -2.366012 | 0.038336 | 5 |
| LiF | -24.609450 | 0.000421 | 0.223627 | 0.000491 | 0.222000 | 1.021071 | 0.308070 | 23 |
| LiH | -0.788011 | 0.000060 | 0.091655 | 0.000060 | 0.092430 | -0.486213 | 0.037934 | 5 |
| N2 | -19.935320 | 0.000390 | 0.356951 | 0.000433 | 0.364600 | -4.799910 | 0.271597 | 11 |
| N2H4 | -22.263537 | 0.000345 | 0.685156 | 0.000393 | 0.699600 | -9.063858 | 0.246605 | 191 |
| NH | -10.419103 | 0.000148 | 0.129915 | 0.000175 | 0.133500 | -2.249665 | 0.110000 | 9 |
| NH2 | -11.076262 | 0.000210 | 0.287071 | 0.000230 | 0.290400 | -2.088887 | 0.144120 | 17 |
| NH3 | -11.759717 | 0.000253 | 0.470523 | 0.000270 | 0.475500 | -3.122881 | 0.169593 | 11 |
| NO | -25.917224 | 0.000550 | 0.235006 | 0.000575 | 0.244500 | -5.957526 | 0.361063 | 39 |
| Na2 | -0.391522 | 0.000067 | 0.027336 | 0.000071 | 0.026800 | 0.336293 | 0.044569 | 5 |
| NaCl | -15.282153 | 0.000326 | 0.158537 | 0.000364 | 0.157400 | 0.713729 | 0.228455 | 47 |
| O2 | -31.970663 | 0.000677 | 0.184596 | 0.000732 | 0.192400 | -4.897096 | 0.459369 | 19 |
| OH | -16.560230 | 0.000229 | 0.167193 | 0.000268 | 0.170200 | -1.886629 | 0.168473 | 7 |
| P2 | -13.101963 | 0.000428 | 0.176863 | 0.000476 | 0.186000 | -5.733488 | 0.298765 | 47 |
| PH2 | -7.705725 | 0.000325 | 0.243170 | 0.000341 | 0.244000 | -0.521042 | 0.214293 | 75 |
| PH3 | -8.346554 | 0.000460 | 0.383995 | 0.000472 | 0.389000 | -3.140509 | 0.296216 | 95 |
| S2 | -20.381617 | 0.000577 | 0.163756 | 0.000648 | 0.164000 | -0.153240 | 0.406610 | 91 |
| SO | -26.203097 | 0.000227 | 0.201133 | 0.000304 | 0.200700 | 0.271627 | 0.190877 | 137 |
| SO2 | -42.310663 | 0.000660 | 0.415665 | 0.000732 | 0.414400 | 0.794017 | 0.459321 | 190 |
| Si2 | -7.634119 | 0.000349 | 0.116800 | 0.000398 | 0.121000 | -2.635619 | 0.249912 | 71 |
| Si2H6 | -11.375782 | 0.000540 | 0.858445 | 0.000573 | 0.849000 | 5.927013 | 0.359364 | 191 |
| SiH2_1A1 | -5.003925 | 0.000286 | 0.245260 | 0.000302 | 0.243000 | 1.418044 | 0.189294 | 47 |
| SiH2_3B1 | -4.972627 | 0.000261 | 0.213961 | 0.000278 | 0.210000 | 2.485693 | 0.174270 | 69 |
| SiH3 | -5.625108 | 0.000419 | 0.366440 | 0.000430 | 0.363000 | 2.158357 | 0.269574 | 122 |
| SiH4 | -6.279824 | 0.000455 | 0.521153 | 0.000465 | 0.515000 | 3.861238 | 0.291920 | 95 |
| SiO | -19.956758 | 0.000627 | 0.305065 | 0.000650 | 0.306700 | -1.025872 | 0.407693 | 95 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 3.16 | 0.26 | -0.12 | 4.119 | 0.025 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.3f
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.3f
MUD SD
2020-07-22 16:09:45 +02:00
More data
2020-06-12 00:57:41 +02:00
***** MAD = 3.16 +/- 0.26
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1/4$
More data
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.25
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+-------|
| Be | -0.995133 | | | | 42 |
| C | -5.418574 | | | | 5 |
| Cl | -14.940577 | | | | 124 |
| F | -24.192413 | | | | 8 |
| H | -0.500154 | | | | 1 |
| Li | -0.199046 | | | | 1 |
| N | -9.788884 | | | | 5 |
| Na | -0.184711 | | | | 1 |
| O | -15.896924 | | | | 6 |
| P | -6.462873 | | | | 91 |
| S | -10.109115 | | | | 144 |
| Si | -3.760778 | | | | 65 |
|---------+------------+----------+----------+------------+-------|
| BeH | -1.585287 | 0.089999 | 0.079400 | 6.651146 | 19 |
| C2H2 | -12.490143 | 0.652687 | 0.642400 | 6.454958 | 569 |
| C2H4 | -13.739967 | 0.902201 | 0.899000 | 2.008897 | 2140 |
| C2H6 | -14.973563 | 1.135490 | 1.136900 | -0.885053 | 5884 |
| CH | -6.050076 | 0.131348 | 0.133900 | -1.601662 | 59 |
| CH2_1A1 | -6.699553 | 0.280670 | 0.288900 | -5.164125 | 120 |
| CH2_3B1 | -6.724838 | 0.305955 | 0.304100 | 1.164258 | 79 |
| CH3 | -7.408267 | 0.489230 | 0.490800 | -0.985183 | 328 |
| CH3Cl | -22.491578 | 0.631964 | 0.631000 | 0.605081 | 10875 |
| CH4 | -8.083269 | 0.664078 | 0.670300 | -3.904097 | 515 |
| CN | -15.503126 | 0.295668 | 0.288800 | 4.309557 | 721 |
| CO | -21.740138 | 0.424640 | 0.413700 | 6.864805 | 340 |
| CO2 | -37.865186 | 0.652764 | 0.621400 | 19.680965 | 1846 |
| CS | -15.805438 | 0.277750 | 0.274000 | 2.352969 | 1350 |
| Cl2 | -29.986173 | 0.105019 | 0.094000 | 6.914315 | 1326 |
| ClF | -39.248441 | 0.115450 | 0.100100 | 9.632539 | 829 |
| ClO | -30.960447 | 0.122946 | 0.104700 | 11.449436 | 1504 |
| F2 | -48.462443 | 0.077616 | 0.062200 | 9.673703 | 26 |
| H2CO | -22.923565 | 0.607758 | 0.596700 | 6.939081 | 1382 |
| H2O | -17.259107 | 0.361874 | 0.371900 | -6.291285 | 23 |
| H2O2 | -33.225897 | 0.431740 | 0.429400 | 1.468151 | 2870 |
| H2S | -11.395256 | 0.285833 | 0.292000 | -3.869862 | 345 |
| H3COH | -24.135671 | 0.819556 | 0.818700 | 0.537234 | 12607 |
| H3CSH | -18.282185 | 0.753880 | 0.757000 | -1.957882 | 38269 |
| HCN | -16.215047 | 0.507435 | 0.496900 | 6.610525 | 781 |
| HCO | -22.275088 | 0.459436 | 0.444700 | 9.246837 | 1986 |
| HCl | -15.608648 | 0.167917 | 0.171000 | -1.934630 | 290 |
| HF | -24.910577 | 0.218010 | 0.226100 | -5.076654 | 5 |
| HOCl | -31.610886 | 0.273230 | 0.264700 | 5.352862 | 8312 |
| Li2 | -0.427563 | 0.029470 | 0.038900 | -5.917275 | 25 |
| LiF | -24.614436 | 0.222976 | 0.222000 | 0.612559 | 23 |
| LiH | -0.785150 | 0.085949 | 0.092430 | -4.066948 | 1 |
| N2 | -19.950249 | 0.372482 | 0.364600 | 4.946099 | 200 |
| N2H4 | -22.272004 | 0.693620 | 0.699600 | -3.752678 | 13079 |
| NH | -10.421403 | 0.132365 | 0.133500 | -0.712094 | 16 |
| NH2 | -11.077264 | 0.288072 | 0.290400 | -1.460914 | 156 |
| NH3 | -11.756540 | 0.467194 | 0.475500 | -5.212386 | 398 |
| NO | -25.946883 | 0.261075 | 0.244500 | 10.400909 | 241 |
| Na2 | -0.390791 | 0.021369 | 0.026800 | -3.408245 | 55 |
| NaCl | -15.280424 | 0.155136 | 0.157400 | -1.420803 | 2934 |
| O2 | -32.009793 | 0.215944 | 0.192400 | 14.774394 | 137 |
| OH | -16.564845 | 0.167766 | 0.170200 | -1.527230 | 8 |
| P2 | -13.105693 | 0.179947 | 0.186000 | -3.798549 | 1599 |
| PH2 | -7.702278 | 0.239097 | 0.244000 | -3.076867 | 352 |
| PH3 | -8.338613 | 0.375277 | 0.389000 | -8.611482 | 1420 |
| S2 | -20.394469 | 0.176240 | 0.164000 | 7.680452 | 4925 |
| SO | -26.225825 | 0.219786 | 0.200700 | 11.976514 | 2605 |
| SO2 | -42.350198 | 0.447235 | 0.414400 | 20.603995 | 17114 |
| Si2 | -7.637127 | 0.115571 | 0.121000 | -3.407024 | 2494 |
| Si2H6 | -11.353425 | 0.830944 | 0.849000 | -11.330617 | 12867 |
| SiH2_1A1 | -4.996184 | 0.235097 | 0.243000 | -4.959125 | 354 |
| SiH2_3B1 | -4.969663 | 0.208577 | 0.210000 | -0.893204 | 597 |
| SiH3 | -5.615196 | 0.353955 | 0.363000 | -5.675996 | 1437 |
| SiH4 | -6.263611 | 0.502216 | 0.515000 | -8.022127 | 2251 |
| SiO | -19.970255 | 0.312553 | 0.306700 | 3.672653 | 2155 |
|---------+------------+----------+----------+------------+-------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 5.48 | 1.52 | 6.93 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 5.48
More data
2020-06-13 00:46:12 +02:00
**** QMC with Jastrow
More data
2020-06-12 00:57:41 +02:00
***** Table
#+NAME: qz-dmc-0.25
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------+-------|
| Be | -1.002938 | 0.000039 | 0.000000 | 0.000055 | | | | 42 |
| C | -5.417876 | 0.000075 | 0.000000 | 0.000106 | | | | 5 |
| Cl | -14.944556 | 0.000140 | 0.000000 | 0.000199 | | | | 124 |
| F | -24.189626 | 0.000167 | 0.000000 | 0.000237 | | | | 8 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | | 1 |
| N | -9.789256 | 0.000069 | 0.000000 | 0.000098 | | | | 5 |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | | 1 |
| O | -15.892887 | 0.000052 | 0.000000 | 0.000074 | | | | 6 |
| P | -6.464934 | 0.000111 | 0.000000 | 0.000157 | | | | 91 |
| S | -10.112105 | 0.000039 | 0.000000 | 0.000056 | | | | 144 |
| Si | -3.760396 | 0.000027 | 0.000000 | 0.000039 | | | | 65 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+-------|
| BeH | -1.589059 | 0.000072 | 0.086118 | 0.000082 | 0.079400 | 4.215448 | 0.051571 | 19 |
| C2H2 | -12.494091 | 0.000117 | 0.658333 | 0.000190 | 0.642400 | 9.997862 | 0.119078 | 569 |
| C2H4 | -13.746601 | 0.000181 | 0.910837 | 0.000235 | 0.899000 | 7.427667 | 0.147410 | 2140 |
| C2H6 | -14.986311 | 0.000323 | 1.150541 | 0.000356 | 1.136900 | 8.559772 | 0.223334 | 5884 |
| CH | -6.051364 | 0.000138 | 0.133485 | 0.000157 | 0.133900 | -0.260635 | 0.098622 | 59 |
| CH2_1A1 | -6.707476 | 0.000171 | 0.289594 | 0.000187 | 0.288900 | 0.435632 | 0.117236 | 120 |
| CH2_3B1 | -6.727407 | 0.000155 | 0.309525 | 0.000172 | 0.304100 | 3.404335 | 0.108012 | 79 |
| CH3 | -7.414577 | 0.000228 | 0.496692 | 0.000240 | 0.490800 | 3.697052 | 0.150812 | 328 |
| CH3Cl | -22.499493 | 0.000431 | 0.637051 | 0.000459 | 0.631000 | 3.797375 | 0.288136 | 10875 |
| CH4 | -8.095278 | 0.000370 | 0.677390 | 0.000377 | 0.670300 | 4.449199 | 0.236721 | 515 |
| CN | -15.495774 | 0.000580 | 0.288642 | 0.000588 | 0.288800 | -0.099272 | 0.369232 | 721 |
| CO | -21.728158 | 0.000517 | 0.417395 | 0.000525 | 0.413700 | 2.318495 | 0.329371 | 340 |
| CO2 | -37.832935 | 0.000818 | 0.629285 | 0.000828 | 0.621400 | 4.947609 | 0.519360 | 1846 |
| CS | -15.804483 | 0.000424 | 0.274501 | 0.000433 | 0.274000 | 0.314488 | 0.271590 | 1350 |
| Cl2 | -29.984598 | 0.000373 | 0.095485 | 0.000467 | 0.094000 | 0.932063 | 0.292734 | 1326 |
| ClF | -39.231612 | 0.000339 | 0.097430 | 0.000403 | 0.100100 | -1.675158 | 0.253047 | 829 |
| ClO | -30.939375 | 0.000253 | 0.101932 | 0.000294 | 0.104700 | -1.736998 | 0.184625 | 1504 |
| F2 | -48.430097 | 0.000224 | 0.050846 | 0.000403 | 0.062200 | -7.125030 | 0.252866 | 26 |
| H2CO | -22.913163 | 0.000281 | 0.602393 | 0.000296 | 0.596700 | 3.572645 | 0.185497 | 1382 |
| H2O | -17.257894 | 0.000247 | 0.365002 | 0.000253 | 0.371900 | -4.328755 | 0.158499 | 23 |
| H2O2 | -33.202749 | 0.000358 | 0.416969 | 0.000373 | 0.429400 | -7.800661 | 0.233981 | 2870 |
| H2S | -11.402570 | 0.000078 | 0.290459 | 0.000088 | 0.292000 | -0.967113 | 0.055028 | 345 |
| H3COH | -24.133042 | 0.000486 | 0.822267 | 0.000495 | 0.818700 | 2.238148 | 0.310451 | 12607 |
| H3CSH | -18.290270 | 0.000611 | 0.760277 | 0.000617 | 0.757000 | 2.056450 | 0.387332 | 38269 |
| HCN | -16.210974 | 0.000560 | 0.503839 | 0.000569 | 0.496900 | 4.354451 | 0.356994 | 781 |
| HCO | -22.257793 | 0.000227 | 0.447026 | 0.000244 | 0.444700 | 1.459740 | 0.153371 | 1986 |
| HCl | -15.615072 | 0.000064 | 0.170513 | 0.000154 | 0.171000 | -0.305878 | 0.096843 | 290 |
| HF | -24.908978 | 0.000225 | 0.219349 | 0.000280 | 0.226100 | -4.236047 | 0.175771 | 5 |
| HOCl | -31.597675 | 0.000535 | 0.260229 | 0.000556 | 0.264700 | -2.805717 | 0.348806 | 8312 |
| Li2 | -0.430271 | 0.000068 | 0.037564 | 0.000068 | 0.038900 | -0.838362 | 0.042777 | 25 |
| LiF | -24.609492 | 0.000101 | 0.223513 | 0.000195 | 0.222000 | 0.949174 | 0.122562 | 23 |
| LiH | -0.788002 | 0.000039 | 0.091645 | 0.000039 | 0.092430 | -0.492316 | 0.024461 | 1 |
| N2 | -19.938355 | 0.000398 | 0.359843 | 0.000421 | 0.364600 | -2.985240 | 0.264476 | 200 |
| N2H4 | -22.265279 | 0.000350 | 0.686756 | 0.000377 | 0.699600 | -8.059900 | 0.236267 | 13079 |
| NH | -10.419028 | 0.000123 | 0.129769 | 0.000141 | 0.133500 | -2.341308 | 0.088359 | 16 |
| NH2 | -11.076950 | 0.000227 | 0.287688 | 0.000237 | 0.290400 | -1.701795 | 0.148942 | 156 |
| NH3 | -11.760248 | 0.000399 | 0.470983 | 0.000405 | 0.475500 | -2.834438 | 0.254124 | 398 |
| NO | -25.919163 | 0.000536 | 0.237020 | 0.000543 | 0.244500 | -4.693549 | 0.340530 | 241 |
| Na2 | -0.391199 | 0.000032 | 0.027012 | 0.000039 | 0.026800 | 0.133328 | 0.024282 | 55 |
| NaCl | -15.285533 | 0.000513 | 0.158884 | 0.000532 | 0.157400 | 0.930924 | 0.334005 | 2934 |
| O2 | -31.973871 | 0.000687 | 0.188097 | 0.000695 | 0.192400 | -2.700261 | 0.435901 | 137 |
| OH | -16.560042 | 0.000126 | 0.167152 | 0.000136 | 0.170200 | -1.912559 | 0.085442 | 8 |
| P2 | -13.109553 | 0.000568 | 0.179686 | 0.000610 | 0.186000 | -3.962250 | 0.382525 | 1599 |
| PH2 | -7.708833 | 0.000244 | 0.243894 | 0.000268 | 0.244000 | -0.066708 | 0.168278 | 352 |
| PH3 | -8.349334 | 0.000506 | 0.384392 | 0.000518 | 0.389000 | -2.891463 | 0.325190 | 1420 |
| S2 | -20.388781 | 0.000236 | 0.164571 | 0.000249 | 0.164000 | 0.358163 | 0.156037 | 4925 |
| SO | -26.206785 | 0.000297 | 0.201793 | 0.000304 | 0.200700 | 0.685633 | 0.191019 | 2605 |
| SO2 | -42.317283 | 0.000835 | 0.419404 | 0.000843 | 0.414400 | 3.139903 | 0.528705 | 17114 |
| Si2 | -7.638372 | 0.000473 | 0.117580 | 0.000476 | 0.121000 | -2.146359 | 0.298922 | 2494 |
| Si2H6 | -11.378770 | 0.000467 | 0.857960 | 0.000470 | 0.849000 | 5.622696 | 0.295226 | 12867 |
| SiH2_1A1 | -5.006050 | 0.000247 | 0.245648 | 0.000248 | 0.243000 | 1.661813 | 0.155917 | 354 |
| SiH2_3B1 | -4.974397 | 0.000267 | 0.213995 | 0.000268 | 0.210000 | 2.506722 | 0.168150 | 597 |
| SiH3 | -5.626385 | 0.000121 | 0.365980 | 0.000124 | 0.363000 | 1.870270 | 0.077904 | 1437 |
| SiH4 | -6.281099 | 0.000478 | 0.520692 | 0.000479 | 0.515000 | 3.571494 | 0.300315 | 2251 |
| SiO | -19.961401 | 0.000239 | 0.308118 | 0.000246 | 0.306700 | 0.889539 | 0.154490 | 2155 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+-------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 2.90 | 0.25 | 0.39 | 3.745 | 0.005 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.3f
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.3f
More data
2020-06-12 00:57:41 +02:00
MAD
2020-06-15 11:49:40 +02:00
***** MAD = 2.90 +/- 0.25
More data
2020-06-12 00:57:41 +02:00
R scripts and data
2020-07-13 02:23:59 +02:00
*** $\mu=1/2$
More data
2020-06-12 00:57:41 +02:00
**** CIPSI
***** Table
#+NAME: qz-cipsi-0.50
R scripts and data
2020-07-13 02:23:59 +02:00
| | e_cal | ae_cal | ae_nr | ae_diff | Ndet |
| | Hartree | Hartree | Hartree | kcal/mol | |
|---------+------------+----------+----------+------------+---------|
| Be | -0.999244 | | | | 53 |
| C | -5.426998 | | | | 292 |
| Cl | -14.947964 | | | | 3297 |
| F | -24.217393 | | | | 222 |
| H | -0.503289 | | | | 1 |
| Li | -0.196938 | | | | 1 |
| N | -9.803449 | | | | 161 |
| Na | -0.182546 | | | | 1 |
| O | -15.916012 | | | | 314 |
| P | -6.465937 | | | | 1155 |
| S | -10.113623 | | | | 2548 |
| Si | -3.760405 | | | | 1064 |
|---------+------------+----------+----------+------------+---------|
| BeH | -1.588237 | 0.085704 | 0.079400 | 3.955757 | 832 |
| C2H2 | -12.494691 | 0.634115 | 0.642400 | -5.198991 | 44849 |
| C2H4 | -13.748208 | 0.881053 | 0.899000 | -11.261902 | 176223 |
| C2H6 | -14.988175 | 1.114441 | 1.136900 | -14.093331 | 1730917 |
| CH | -6.056113 | 0.125825 | 0.133900 | -5.067187 | 1347 |
| CH2_1A1 | -6.706420 | 0.272842 | 0.288900 | -10.076400 | 6122 |
| CH2_3B1 | -6.733935 | 0.300358 | 0.304100 | -2.348100 | 7896 |
| CH3 | -7.417628 | 0.480761 | 0.490800 | -6.299356 | 22475 |
| CH3Cl | -22.501861 | 0.617031 | 0.631000 | -8.765633 | 1481325 |
| CH4 | -8.093577 | 0.653421 | 0.670300 | -10.591717 | 152351 |
| CN | -15.503961 | 0.273514 | 0.288800 | -9.592282 | 48132 |
| CO | -21.750950 | 0.407940 | 0.413700 | -3.614443 | 28515 |
| CO2 | -37.881120 | 0.622099 | 0.621400 | 0.438449 | 205259 |
| CS | -15.804719 | 0.264098 | 0.274000 | -6.213870 | 210314 |
| Cl2 | -29.991909 | 0.095982 | 0.094000 | 1.243454 | 744248 |
| ClF | -39.267335 | 0.101978 | 0.100100 | 1.178535 | 91236 |
| ClO | -30.969026 | 0.105051 | 0.104700 | 0.220009 | 218230 |
| F2 | -48.491509 | 0.056722 | 0.062200 | -3.437436 | 12994 |
| H2CO | -22.936125 | 0.586536 | 0.596700 | -6.378001 | 96920 |
| H2O | -17.275666 | 0.353076 | 0.371900 | -11.812535 | 6385 |
| H2O2 | -33.245714 | 0.407112 | 0.429400 | -13.985917 | 224948 |
| H2S | -11.399974 | 0.279772 | 0.292000 | -7.673428 | 24580 |
| H3COH | -24.155854 | 0.799686 | 0.818700 | -11.931540 | 767277 |
| H3CSH | -18.290088 | 0.736309 | 0.757000 | -12.983950 | 1471543 |
| HCN | -16.220032 | 0.486295 | 0.496900 | -6.654462 | 90087 |
| HCO | -22.285095 | 0.438795 | 0.444700 | -3.705432 | 264646 |
| HCl | -15.615378 | 0.164125 | 0.171000 | -4.314148 | 11828 |
| HF | -24.934444 | 0.213761 | 0.226100 | -7.742622 | 2438 |
| HOCl | -31.623491 | 0.256226 | 0.264700 | -5.317269 | 833425 |
| Li2 | -0.429619 | 0.035744 | 0.038900 | -1.980329 | 180 |
| LiF | -24.637272 | 0.222941 | 0.222000 | 0.590569 | 43868 |
| LiH | -0.786895 | 0.086668 | 0.092430 | -3.615549 | 395 |
| N2 | -19.957050 | 0.350153 | 0.364600 | -9.065931 | 13243 |
| N2H4 | -22.287467 | 0.667412 | 0.699600 | -20.198424 | 852894 |
| NH | -10.433384 | 0.126646 | 0.133500 | -4.300974 | 4446 |
| NH2 | -11.088118 | 0.278091 | 0.290400 | -7.724329 | 9026 |
| NH3 | -11.767631 | 0.454313 | 0.475500 | -13.294809 | 29383 |
| NO | -25.958343 | 0.238883 | 0.244500 | -3.524805 | 43867 |
| Na2 | -0.390409 | 0.025317 | 0.026800 | -0.930611 | 102 |
| NaCl | -15.286774 | 0.156265 | 0.157400 | -0.712297 | 48248 |
| O2 | -32.025095 | 0.193072 | 0.192400 | 0.421444 | 34289 |
| OH | -16.582297 | 0.162996 | 0.170200 | -4.520629 | 3298 |
| P2 | -13.103741 | 0.171867 | 0.186000 | -8.868503 | 829197 |
| PH2 | -7.705763 | 0.233247 | 0.244000 | -6.747395 | 24093 |
| PH3 | -8.343094 | 0.367289 | 0.389000 | -13.623870 | 104522 |
| S2 | -20.394250 | 0.167004 | 0.164000 | 1.884880 | 4183273 |
| SO | -26.233230 | 0.203595 | 0.200700 | 1.816878 | 295075 |
| SO2 | -42.361600 | 0.415953 | 0.414400 | 0.974710 | 5879386 |
| Si2 | -7.634801 | 0.113992 | 0.121000 | -4.397388 | 1158264 |
| Si2H6 | -11.366159 | 0.825613 | 0.849000 | -14.675632 | 1649388 |
| SiH2_1A1 | -4.998740 | 0.231756 | 0.243000 | -7.055508 | 9998 |
| SiH2_3B1 | -4.973700 | 0.206717 | 0.210000 | -2.060386 | 16106 |
| SiH3 | -5.622160 | 0.351887 | 0.363000 | -6.973443 | 78705 |
| SiH4 | -6.273254 | 0.499691 | 0.515000 | -9.606554 | 95042 |
| SiO | -19.977172 | 0.300756 | 0.306700 | -3.730222 | 127437 |
|---------+------------+----------+----------+------------+---------|
MUD SD
2020-07-22 16:09:45 +02:00
| | | 6.35 | -5.89 | 5.18 | |
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 6.35
**** QMC with Jastrow
***** Table
#+NAME: qz-dmc-0.50
R scripts and data
2020-07-13 02:23:59 +02:00
| | Total E | | Delta E | | Reference | Error | | Ndet |
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|---------+------------+----------+----------+----------+-----------+-----------+----------+---------|
| Be | -1.008936 | 0.000023 | 0.000000 | 0.000033 | | | | 53 |
| C | -5.423260 | 0.000076 | 0.000000 | 0.000107 | | | | 292 |
| Cl | -14.954148 | 0.000202 | 0.000000 | 0.000286 | | | | 3297 |
| F | -24.191477 | 0.000252 | 0.000000 | 0.000356 | | | | 222 |
| H | -0.500003 | 0.000003 | 0.000000 | 0.000004 | | | | 1 |
| Li | -0.196353 | 0.000001 | 0.000000 | 0.000001 | | | | 1 |
| N | -9.791893 | 0.000090 | 0.000000 | 0.000127 | | | | 161 |
| Na | -0.182093 | 0.000011 | 0.000000 | 0.000016 | | | | 1 |
| O | -15.894937 | 0.000166 | 0.000000 | 0.000235 | | | | 314 |
| P | -6.470693 | 0.000131 | 0.000000 | 0.000185 | | | | 1155 |
| S | -10.120612 | 0.000159 | 0.000000 | 0.000225 | | | | 2548 |
| Si | -3.764505 | 0.000087 | 0.000000 | 0.000123 | | | | 1064 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+---------|
| BeH | -1.591076 | 0.000014 | 0.082138 | 0.000027 | 0.079400 | 1.717998 | 0.017147 | 832 |
| C2H2 | -12.498281 | 0.000132 | 0.651757 | 0.000201 | 0.642400 | 5.871354 | 0.126046 | 44849 |
| C2H4 | -13.750918 | 0.000161 | 0.904388 | 0.000221 | 0.899000 | 3.380793 | 0.138658 | 176223 |
| C2H6 | -14.988213 | 0.000510 | 1.141676 | 0.000532 | 1.136900 | 2.997250 | 0.333909 | 1730917 |
| CH | -6.057662 | 0.000209 | 0.134400 | 0.000222 | 0.133900 | 0.313648 | 0.139280 | 1347 |
| CH2_1A1 | -6.713371 | 0.000052 | 0.290105 | 0.000092 | 0.288900 | 0.756312 | 0.057541 | 6122 |
| CH2_3B1 | -6.729564 | 0.000048 | 0.306299 | 0.000090 | 0.304100 | 1.379802 | 0.056494 | 7896 |
| CH3 | -7.416224 | 0.000080 | 0.492956 | 0.000111 | 0.490800 | 1.352668 | 0.069349 | 22475 |
| CH3Cl | -22.507086 | 0.000639 | 0.629669 | 0.000675 | 0.631000 | -0.835019 | 0.423506 | 1481325 |
| CH4 | -8.094495 | 0.000511 | 0.671224 | 0.000517 | 0.670300 | 0.579631 | 0.324427 | 152351 |
| CN | -15.503381 | 0.001043 | 0.288228 | 0.001049 | 0.288800 | -0.358890 | 0.658412 | 48132 |
| CO | -21.735123 | 0.000184 | 0.416926 | 0.000259 | 0.413700 | 2.024133 | 0.162516 | 28515 |
| CO2 | -37.840680 | 0.000532 | 0.627546 | 0.000632 | 0.621400 | 3.856748 | 0.396313 | 205259 |
| CS | -15.817930 | 0.000160 | 0.274059 | 0.000238 | 0.274000 | 0.036753 | 0.149415 | 210314 |
| Cl2 | -30.003285 | 0.000697 | 0.094989 | 0.000806 | 0.094000 | 0.620667 | 0.505577 | 744248 |
| ClF | -39.242135 | 0.000505 | 0.096510 | 0.000599 | 0.100100 | -2.252912 | 0.376015 | 91236 |
| ClO | -30.951000 | 0.000517 | 0.101915 | 0.000580 | 0.104700 | -1.747928 | 0.363737 | 218230 |
| F2 | -48.435978 | 0.000535 | 0.053024 | 0.000735 | 0.062200 | -5.758056 | 0.461165 | 12994 |
| H2CO | -22.917290 | 0.000421 | 0.599087 | 0.000459 | 0.596700 | 1.497898 | 0.288045 | 96920 |
| H2O | -17.259667 | 0.000126 | 0.364724 | 0.000209 | 0.371900 | -4.502851 | 0.130863 | 6385 |
| H2O2 | -33.208496 | 0.001298 | 0.418616 | 0.001339 | 0.429400 | -6.767230 | 0.840434 | 224948 |
| H2S | -11.410768 | 0.000106 | 0.290151 | 0.000191 | 0.292000 | -1.160352 | 0.120076 | 24580 |
| H3COH | -24.140019 | 0.000912 | 0.821810 | 0.000930 | 0.818700 | 1.951836 | 0.583651 | 767277 |
| H3CSH | -18.294070 | 0.000783 | 0.750187 | 0.000803 | 0.757000 | -4.274967 | 0.503869 | 1471543 |
| HCN | -16.212033 | 0.001145 | 0.496877 | 0.001151 | 0.496900 | -0.014286 | 0.722279 | 90087 |
| HCO | -22.263218 | 0.000376 | 0.445018 | 0.000418 | 0.444700 | 0.199498 | 0.262080 | 264646 |
| HCl | -15.624439 | 0.000606 | 0.170288 | 0.000639 | 0.171000 | -0.446721 | 0.400937 | 11828 |
| HF | -24.913752 | 0.001045 | 0.222272 | 0.001075 | 0.226100 | -2.402033 | 0.674472 | 2438 |
| HOCl | -31.609230 | 0.000708 | 0.260142 | 0.000755 | 0.264700 | -2.860417 | 0.473654 | 833425 |
| Li2 | -0.431518 | 0.000011 | 0.038811 | 0.000011 | 0.038900 | -0.055827 | 0.006934 | 180 |
| LiF | -24.610026 | 0.000241 | 0.222196 | 0.000349 | 0.222000 | 0.122718 | 0.218790 | 43868 |
| LiH | -0.788462 | 0.000043 | 0.092105 | 0.000043 | 0.092430 | -0.203712 | 0.026844 | 395 |
| N2 | -19.944826 | 0.000176 | 0.361039 | 0.000251 | 0.364600 | -2.234271 | 0.157774 | 13243 |
| N2H4 | -22.269712 | 0.000946 | 0.685914 | 0.000963 | 0.699600 | -8.587967 | 0.604160 | 852894 |
| NH | -10.421923 | 0.000057 | 0.130027 | 0.000107 | 0.133500 | -2.179318 | 0.066882 | 4446 |
| NH2 | -11.078903 | 0.000085 | 0.287005 | 0.000124 | 0.290400 | -2.130600 | 0.077538 | 9026 |
| NH3 | -11.761894 | 0.000080 | 0.469992 | 0.000121 | 0.475500 | -3.456112 | 0.075924 | 29383 |
| NO | -25.926130 | 0.000479 | 0.239300 | 0.000515 | 0.244500 | -3.263265 | 0.323094 | 43867 |
| Na2 | -0.391144 | 0.000023 | 0.026958 | 0.000032 | 0.026800 | 0.099104 | 0.020049 | 102 |
| NaCl | -15.295092 | 0.000675 | 0.158851 | 0.000705 | 0.157400 | 0.910275 | 0.442149 | 48248 |
| O2 | -31.979063 | 0.000287 | 0.189188 | 0.000439 | 0.192400 | -2.015337 | 0.275350 | 34289 |
| OH | -16.562182 | 0.000069 | 0.167242 | 0.000180 | 0.170200 | -1.856087 | 0.112682 | 3298 |
| P2 | -13.123155 | 0.000242 | 0.181769 | 0.000356 | 0.186000 | -2.654890 | 0.223554 | 829197 |
| PH2 | -7.713700 | 0.000299 | 0.243002 | 0.000326 | 0.244000 | -0.626468 | 0.204874 | 24093 |
| PH3 | -8.354123 | 0.000150 | 0.383421 | 0.000199 | 0.389000 | -3.500612 | 0.125123 | 104522 |
| S2 | -20.405199 | 0.000543 | 0.163976 | 0.000630 | 0.164000 | -0.015168 | 0.395217 | 4183273 |
| SO | -26.217414 | 0.000482 | 0.201865 | 0.000534 | 0.200700 | 0.731279 | 0.334908 | 295075 |
| SO2 | -42.325839 | 0.000976 | 0.415353 | 0.001043 | 0.414400 | 0.597851 | 0.654674 | 5879386 |
| Si2 | -7.645684 | 0.000467 | 0.116674 | 0.000498 | 0.121000 | -2.714528 | 0.312416 | 1158264 |
| Si2H6 | -11.385204 | 0.000628 | 0.856177 | 0.000652 | 0.849000 | 4.503695 | 0.409268 | 1649388 |
| SiH2_1A1 | -5.010329 | 0.000061 | 0.245818 | 0.000106 | 0.243000 | 1.768226 | 0.066760 | 9998 |
| SiH2_3B1 | -4.978005 | 0.000055 | 0.213495 | 0.000103 | 0.210000 | 2.192943 | 0.064684 | 16106 |
| SiH3 | -5.629676 | 0.000090 | 0.365163 | 0.000126 | 0.363000 | 1.357086 | 0.078799 | 78705 |
| SiH4 | -6.284045 | 0.000114 | 0.519529 | 0.000144 | 0.515000 | 2.841690 | 0.090184 | 95042 |
| SiO | -19.967776 | 0.000424 | 0.308334 | 0.000463 | 0.306700 | 1.025334 | 0.290557 | 127437 |
|---------+------------+----------+----------+----------+-----------+-----------+----------+---------|
Working on MAD
2020-08-02 19:15:57 +02:00
| | 2.06 | 0.35 | -0.44 | 2.740 | 0.125 | | | |
MUD SD
2020-07-22 16:09:45 +02:00
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
Working on MAD
2020-08-02 19:15:57 +02:00
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.3f
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.3f
More data
2020-06-12 00:57:41 +02:00
***** MAD = 2.06 +/- 0.35
Working on MAD
2020-08-02 19:15:57 +02:00
*** FCI
FCI results
2020-08-03 17:39:05 +02:00
**** CIPSI
Working on MAD
2020-08-02 19:15:57 +02:00
***** Table
FCI results
2020-08-03 17:39:05 +02:00
#+NAME: qz-cipsi-inf
| | Total E | | Delta E | | Reference | Error | |
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | e_cal | ae_cal | ae_nr | ae_diff | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| Be | -1.009626 | 0.000009 | 0.000000 | 0.000012 | | | |
| C | -5.432164 | 0.000004 | 0.000000 | 0.000006 | | | |
| Cl | -14.967668 | 0.000005 | 0.000000 | 0.000007 | | | |
| F | -24.186155 | 0.000003 | 0.000000 | 0.000004 | | | |
| H | -0.499916 | 0.000000 | | 0.000000 | | | |
| Li | -0.196307 | 0.000000 | | 0.000000 | | | |
| N | -9.798444 | 0.000001 | 0.000000 | 0.000002 | | | |
| Na | -0.181980 | 0.000000 | | 0.000000 | | | |
| O | -15.897642 | 0.000002 | 0.000000 | 0.000003 | | | |
| P | -6.476064 | 0.000001 | 0.000000 | 0.000002 | | | |
| S | -10.128682 | 0.000000 | 0.000000 | 0.000001 | | | |
| Si | -3.766939 | 0.000002 | 0.000000 | 0.000002 | | | |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| BeH | -1.588951 | 0.000031 | 0.079409 | 0.000032 | 0.079400 | 0.005936 | 0.019943 |
| C2H2 | -12.499381 | 0.000056 | 0.635222 | 0.000057 | 0.642400 | -4.504129 | 0.035633 |
| C2H4 | -13.749829 | 0.000755 | 0.885838 | 0.000755 | 0.899000 | -8.259487 | 0.473798 |
| C2H6 | -14.976671 | 0.002502 | 1.112848 | 0.002502 | 1.136900 | -15.092883 | 1.570321 |
| CH | -6.064087 | 0.000002 | 0.132008 | 0.000005 | 0.133900 | -1.187362 | 0.002922 |
| CH2_1A1 | -6.716786 | 0.000001 | 0.284791 | 0.000004 | 0.288900 | -2.578570 | 0.002633 |
| CH2_3B1 | -6.731323 | 0.000002 | 0.299328 | 0.000004 | 0.304100 | -2.994534 | 0.002764 |
| CH3 | -7.415727 | 0.000020 | 0.483816 | 0.000020 | 0.490800 | -4.382561 | 0.012661 |
| CH3Cl | -22.521516 | 0.001709 | 0.621936 | 0.001709 | 0.631000 | -5.687506 | 1.072221 |
| CH4 | -8.093853 | 0.000056 | 0.662026 | 0.000056 | 0.670300 | -5.192118 | 0.035136 |
| CN | -15.513348 | 0.000021 | 0.282740 | 0.000022 | 0.288800 | -3.802447 | 0.013682 |
| CO | -21.738670 | 0.000219 | 0.408865 | 0.000219 | 0.413700 | -3.034243 | 0.137599 |
| CO2 | -37.838700 | 0.001069 | 0.611253 | 0.001069 | 0.621400 | -6.367363 | 0.670811 |
| CS | -15.829917 | 0.000200 | 0.269071 | 0.000200 | 0.274000 | -3.092953 | 0.125661 |
| Cl2 | -30.027659 | 0.000014 | 0.092322 | 0.000017 | 0.094000 | -1.052786 | 0.010930 |
| ClF | -39.249390 | 0.000609 | 0.095566 | 0.000609 | 0.100100 | -2.844986 | 0.382114 |
| ClO | -30.966211 | 0.000499 | 0.100901 | 0.000499 | 0.104700 | -2.383929 | 0.313427 |
| F2 | -48.431244 | 0.000054 | 0.058933 | 0.000054 | 0.062200 | -2.050000 | 0.033800 |
| H2CO | -22.917424 | 0.000211 | 0.587787 | 0.000211 | 0.596700 | -5.593292 | 0.132435 |
| H2O | -17.256113 | 0.000011 | 0.358639 | 0.000011 | 0.371900 | -8.321241 | 0.006951 |
| H2O2 | -33.206043 | 0.000566 | 0.410928 | 0.000566 | 0.429400 | -11.591315 | 0.355078 |
| H2S | -11.416822 | 0.000036 | 0.288308 | 0.000036 | 0.292000 | -2.316961 | 0.022567 |
| H3COH | -24.126733 | 0.000210 | 0.797264 | 0.000210 | 0.818700 | -13.451386 | 0.131821 |
| H3CSH | -18.303106 | 0.000888 | 0.742596 | 0.000888 | 0.757000 | -9.038560 | 0.557191 |
| HCN | -16.220238 | 0.000114 | 0.489715 | 0.000114 | 0.496900 | -4.508747 | 0.071423 |
| HCO | -22.265628 | 0.000503 | 0.435907 | 0.000503 | 0.444700 | -5.517539 | 0.315588 |
| HCl | -15.636332 | 0.000018 | 0.168747 | 0.000019 | 0.171000 | -1.413491 | 0.011743 |
| HF | -24.902433 | 0.000009 | 0.216362 | 0.000010 | 0.226100 | -6.110912 | 0.006124 |
| HOCl | -31.621625 | 0.000224 | 0.256399 | 0.000224 | 0.264700 | -5.208797 | 0.140532 |
| Li2 | -0.431443 | 0.000004 | 0.038829 | 0.000004 | 0.038900 | -0.044823 | 0.002472 |
| LiF | -24.599582 | 0.000001 | 0.217120 | 0.000003 | 0.222000 | -3.062355 | 0.001982 |
| LiH | -0.787778 | 0.000003 | 0.091555 | 0.000003 | 0.092430 | -0.549078 | 0.002108 |
| N2 | -19.952215 | 0.000053 | 0.355328 | 0.000053 | 0.364600 | -5.818524 | 0.033494 |
| N2H4 | -22.265086 | 0.002365 | 0.668535 | 0.002365 | 0.699600 | -19.493818 | 1.484256 |
| NH | -10.426353 | 0.000005 | 0.127994 | 0.000005 | 0.133500 | -3.455183 | 0.003041 |
| NH2 | -11.080314 | 0.000014 | 0.282038 | 0.000014 | 0.290400 | -5.247264 | 0.008675 |
| NH3 | -11.759748 | 0.000007 | 0.461556 | 0.000007 | 0.475500 | -8.749893 | 0.004378 |
| NO | -25.932141 | 0.000214 | 0.236056 | 0.000214 | 0.244500 | -5.298782 | 0.134282 |
| Na2 | -0.390671 | 0.000016 | 0.026711 | 0.000016 | 0.026800 | -0.055830 | 0.010216 |
| NaCl | -15.303431 | 0.000049 | 0.153783 | 0.000049 | 0.157400 | -2.269973 | 0.030858 |
| O2 | -31.982234 | 0.000316 | 0.186951 | 0.000316 | 0.192400 | -3.419459 | 0.198515 |
| OH | -16.562097 | 0.000014 | 0.164539 | 0.000014 | 0.170200 | -3.552177 | 0.008780 |
| P2 | -13.130791 | 0.000179 | 0.178662 | 0.000179 | 0.186000 | -4.604850 | 0.112434 |
| PH2 | -7.718213 | 0.000026 | 0.242316 | 0.000026 | 0.244000 | -1.056595 | 0.016381 |
| PH3 | -8.356876 | 0.000003 | 0.381064 | 0.000003 | 0.389000 | -4.980126 | 0.001736 |
| S2 | -20.417704 | 0.000461 | 0.160340 | 0.000461 | 0.164000 | -2.296869 | 0.289383 |
| SO | -26.223097 | 0.000334 | 0.196773 | 0.000334 | 0.200700 | -2.464276 | 0.209887 |
| SO2 | -42.324964 | 0.005165 | 0.400998 | 0.005165 | 0.414400 | -8.409757 | 3.241071 |
| Si2 | -7.650009 | 0.000173 | 0.116131 | 0.000173 | 0.121000 | -3.055403 | 0.108497 |
| Si2H6 | -11.392075 | 0.006207 | 0.858701 | 0.006207 | 0.849000 | 6.087500 | 3.894679 |
| SiH2_1A1 | -5.011004 | 0.000002 | 0.244233 | 0.000003 | 0.243000 | 0.773601 | 0.001672 |
| SiH2_3B1 | -4.978375 | 0.000002 | 0.211604 | 0.000003 | 0.210000 | 1.006802 | 0.001850 |
| SiH3 | -5.629378 | 0.000037 | 0.362691 | 0.000037 | 0.363000 | -0.194032 | 0.022952 |
| SiH4 | -6.283377 | 0.000026 | 0.516774 | 0.000026 | 0.515000 | 1.113385 | 0.016341 |
Removed F2
2020-08-08 00:51:39 +02:00
| SiO | -19.966280 | 0.000114 | 0.301700 | 0.000114 | 0.306700 | -3.137770 | 0.071685 |
|---------+------------+----------+----------+----------+-----------+------------+----------|
| | 4.51 | 0.78 | -4.18 | 4.19 | 0.20 | | |
#+TBLFM: @>$2='(org-sbe "madformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$3='(org-sbe "maderrformula" (data @5$8..@>>$8) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$7..@>>$7) );%0.2f
#+TBLFM: @>$6='(org-sbe "sderrformula" (data @5$7..@>>$7) (data_err @5$8..@>>$8) );%0.2f
***** MAD = 4.51(78)
** Code to export Data in csv format
More data
2020-06-12 00:57:41 +02:00
#+begin_src python :results output :session :exports code
for basis in ['dz', 'tz', 'qz']:
for method in ['ccsdt','pbe','pbe0','blyp','b3lyp']:
name = basis+'-'+method
print(":var "+name.replace('-','_').replace('.','')+"="+name)
for method in ['cipsi', 'dmc']:
for mu in ['0.00', '0.25', '0.50']:
name = basis+'-'+method+'-'+mu
print(":var "+name.replace('-','_').replace('.','')+"="+name)
if basis == 'dz':
for method in ['cipsi', 'dmc']:
R scripts and data
2020-07-13 02:23:59 +02:00
for mu in ['1.00', '2.00', '5.00', 'inf']:
More data
2020-06-12 00:57:41 +02:00
name = basis+'-'+method+'-'+mu
print(":var "+name.replace('-','_').replace('.','')+"="+name)
elif basis == 'tz':
for method in ['cipsi', 'dmc']:
for mu in ['1.00']:
name = basis+'-'+method+'-'+mu
print(":var "+name.replace('-','_').replace('.','')+"="+name)
#+end_src
More data
2020-06-13 00:46:12 +02:00
#+RESULTS:
#+begin_example
:var dz_ccsdt=dz-ccsdt
:var dz_pbe=dz-pbe
:var dz_pbe0=dz-pbe0
:var dz_blyp=dz-blyp
:var dz_b3lyp=dz-b3lyp
:var dz_cipsi_000=dz-cipsi-0.00
:var dz_cipsi_025=dz-cipsi-0.25
:var dz_cipsi_050=dz-cipsi-0.50
:var dz_dmc_000=dz-dmc-0.00
:var dz_dmc_025=dz-dmc-0.25
:var dz_dmc_050=dz-dmc-0.50
:var dz_cipsi_100=dz-cipsi-1.00
R scripts and data
2020-07-13 02:23:59 +02:00
:var dz_cipsi_200=dz-cipsi-2.00
:var dz_cipsi_500=dz-cipsi-5.00
More data
2020-06-13 00:46:12 +02:00
:var dz_cipsi_inf=dz-cipsi-inf
:var dz_dmc_100=dz-dmc-1.00
R scripts and data
2020-07-13 02:23:59 +02:00
:var dz_dmc_200=dz-dmc-2.00
:var dz_dmc_500=dz-dmc-5.00
More data
2020-06-13 00:46:12 +02:00
:var dz_dmc_inf=dz-dmc-inf
:var tz_ccsdt=tz-ccsdt
:var tz_pbe=tz-pbe
:var tz_pbe0=tz-pbe0
:var tz_blyp=tz-blyp
:var tz_b3lyp=tz-b3lyp
:var tz_cipsi_000=tz-cipsi-0.00
:var tz_cipsi_025=tz-cipsi-0.25
:var tz_cipsi_050=tz-cipsi-0.50
:var tz_dmc_000=tz-dmc-0.00
:var tz_dmc_025=tz-dmc-0.25
:var tz_dmc_050=tz-dmc-0.50
:var tz_cipsi_100=tz-cipsi-1.00
:var tz_dmc_100=tz-dmc-1.00
:var qz_ccsdt=qz-ccsdt
:var qz_pbe=qz-pbe
:var qz_pbe0=qz-pbe0
:var qz_blyp=qz-blyp
:var qz_b3lyp=qz-b3lyp
:var qz_cipsi_000=qz-cipsi-0.00
:var qz_cipsi_025=qz-cipsi-0.25
:var qz_cipsi_050=qz-cipsi-0.50
:var qz_dmc_000=qz-dmc-0.00
:var qz_dmc_025=qz-dmc-0.25
:var qz_dmc_050=qz-dmc-0.50
#+end_example
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
#+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var tz_cipsi_inf=tz-cipsi-inf :var qz_cipsi_inf=qz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var dz_dmc_opt=dz-dmc-opt :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50
R scripts and data
2020-07-13 02:23:59 +02:00
print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet")
More data
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def print_data(x,basis,method,mu):
Table
2020-07-21 17:40:50 +02:00
ndet = ","
More data
2020-06-12 00:57:41 +02:00
if mu is None:
mu = ""
if len(x[0]) == 5:
for line in x[2:]:
if line[0] != "":
Table
2020-07-21 17:40:50 +02:00
if mu == "opt":
ndet = ""
elif mu is not "":
R scripts and data
2020-07-13 02:23:59 +02:00
ndet = line[-1]
More data
2020-06-12 00:57:41 +02:00
line = [ line[0], line[1], "", line[2], ""]
line = ",".join([str(x) for x in line[:5]])
R scripts and data
2020-07-13 02:23:59 +02:00
print (f"{basis},{method},{mu},{line},{ndet}")
More data
2020-06-12 00:57:41 +02:00
else:
for line in x[2:]:
if line[0] != "":
Table
2020-07-21 17:40:50 +02:00
if mu == "opt":
ndet = ""
elif mu is not "":
R scripts and data
2020-07-13 02:23:59 +02:00
ndet = line[-1]
More data
2020-06-12 00:57:41 +02:00
line = ",".join([str(x) for x in line[:5]])
R scripts and data
2020-07-13 02:23:59 +02:00
print (f"{basis},{method},{mu},{line},{ndet}")
More data
2020-06-12 00:57:41 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
data = [ (dz_ccsdt,"VDZ-BFD","CCSD(T)",None),
(dz_pbe,"VDZ-BFD","PBE",None),
(dz_pbe0,"VDZ-BFD","PBE0",None),
(dz_blyp,"VDZ-BFD","BLYP",None),
(dz_b3lyp,"VDZ-BFD","B3LYP",None),
(dz_cipsi_000,"VDZ-BFD","CIPSI","0.00"),
(dz_cipsi_025,"VDZ-BFD","CIPSI","0.25"),
(dz_cipsi_050,"VDZ-BFD","CIPSI","0.50"),
(dz_cipsi_100,"VDZ-BFD","CIPSI","1.00"),
(dz_cipsi_200,"VDZ-BFD","CIPSI","2.00"),
(dz_cipsi_500,"VDZ-BFD","CIPSI","5.00"),
(dz_cipsi_inf,"VDZ-BFD","CIPSI","inf"),
(tz_cipsi_inf,"VTZ-BFD","CIPSI","inf"),
(qz_cipsi_inf,"VQZ-BFD","CIPSI","inf"),
(dz_dmc_000,"VDZ-BFD","DMC","0.00"),
(dz_dmc_025,"VDZ-BFD","DMC","0.25"),
(dz_dmc_050,"VDZ-BFD","DMC","0.50"),
(dz_dmc_100,"VDZ-BFD","DMC","1.00"),
(dz_dmc_200,"VDZ-BFD","DMC","2.00"),
(dz_dmc_500,"VDZ-BFD","DMC","5.00"),
(dz_dmc_inf,"VDZ-BFD","DMC","inf"),
(dz_dmc_opt,"VDZ-BFD","DMC","opt"),
(tz_ccsdt,"VTZ-BFD","CCSD(T)",None),
(tz_pbe,"VTZ-BFD","PBE",None),
(tz_pbe0,"VTZ-BFD","PBE0",None),
(tz_blyp,"VTZ-BFD","BLYP",None),
(tz_b3lyp,"VTZ-BFD","B3LYP",None),
(tz_cipsi_000,"VTZ-BFD","CIPSI","0.00"),
(tz_cipsi_025,"VTZ-BFD","CIPSI","0.25"),
(tz_cipsi_050,"VTZ-BFD","CIPSI","0.50"),
(tz_dmc_000,"VTZ-BFD","DMC","0.00"),
(tz_dmc_025,"VTZ-BFD","DMC","0.25"),
(tz_dmc_050,"VTZ-BFD","DMC","0.50"),
(tz_cipsi_100,"VTZ-BFD","CIPSI","1.00"),
(tz_dmc_100,"VTZ-BFD","DMC","1.00"),
(qz_ccsdt,"VQZ-BFD","CCSD(T)",None),
(qz_pbe,"VQZ-BFD","PBE",None),
(qz_pbe0,"VQZ-BFD","PBE0",None),
(qz_blyp,"VQZ-BFD","BLYP",None),
(qz_b3lyp,"VQZ-BFD","B3LYP",None),
(qz_cipsi_000,"VQZ-BFD","CIPSI","0.00"),
(qz_cipsi_025,"VQZ-BFD","CIPSI","0.25"),
(qz_cipsi_050,"VQZ-BFD","CIPSI","0.50"),
(qz_dmc_000,"VQZ-BFD","DMC","0.00"),
(qz_dmc_025,"VQZ-BFD","DMC","0.25"),
(qz_dmc_050,"VQZ-BFD","DMC","0.50"),
More data
2020-06-12 00:57:41 +02:00
]
R scripts and data
2020-07-13 02:23:59 +02:00
# Extract reference data from a random data table
ref = [ [ x[0], " ", " ", x[5] ] for x in qz_dmc_000 if x[5] != ""]
print_data(ref, "", "Reference", "")
for name, basis, method, mu in data:
print_data(name, basis, method, mu)
#+end_src
#+RESULTS:
[[file:rsdft.csv]]
Removed F2
2020-08-08 00:51:39 +02:00
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
* Data for plots
** Initialize R packages
#+begin_src R :results output :session *R* :exports both
to_kcal <- 627.502164882
library(ggplot2)
library(latex2exp)
library(extrafont)
Nice plots for on-top
2020-08-08 03:17:47 +02:00
library(RColorBrewer)
Removed F2
2020-08-08 00:51:39 +02:00
loadfonts()
#+end_src
Nice plots for on-top
2020-08-08 03:17:47 +02:00
#+RESULTS:
#+begin_example
More than one version of regular/bold/italic found for Cannam Codec Fixed. Skipping setup for this font.
More than one version of regular/bold/italic found for Cannam Codec Proportional. Skipping setup for this font.
aakar already registered with pdfFonts().
Abyssinica SIL already registered with pdfFonts().
Ani already registered with pdfFonts().
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#+end_example
Removed F2
2020-08-08 00:51:39 +02:00
** Read csv
#+begin_src R :results output :session *R* :exports both
mad = function(x) { mean(abs(x)) }
raw_data <- read.csv("rsdft.csv")
ref <- subset(raw_data, Method == "Reference")[c("Molecule","AtomizationEnergy")]
R scripts and data
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Removed F2
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tmp <- subset(raw_data, (Method == "DMC" & Basis == "VTZ-BFD" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")]
R scripts and data
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get_ref = function(name) {
l <- subset(ref,(Molecule == name))$"AtomizationEnergy"
ifelse( length(l) == 0, 0.,l[1])
}
raw_data$ref <- sapply(raw_data$"Molecule", get_ref)
raw_data$ae.diff <- (raw_data$"AtomizationEnergy" - raw_data$ref) * to_kcal
summary(raw_data)
R scripts and data
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Removed F2
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#+end_src
#+RESULTS:
#+begin_example
Basis Method Mu Molecule TotalEnergy
: 55 CIPSI :1071 :1060 BeH : 47 Min. :-48.5039
VDZ-BFD:1340 DMC :1005 0.00 : 402 C2H2 : 47 1st Qu.:-22.4809
VQZ-BFD: 804 B3LYP : 201 0.25 : 402 C2H4 : 47 Median :-14.9413
VTZ-BFD: 937 BLYP : 201 0.50 : 402 C2H6 : 47 Mean :-15.5174
CCSD(T): 201 1.00 : 268 CH : 47 3rd Qu.: -6.7063
PBE : 201 inf : 267 CH2_1A1: 47 Max. : -0.1742
(Other): 256 (Other): 335 (Other):2854 NA's :55
TotalEnergyErr AtomizationEnergy AtomizationEnergyErr Ndet
Min. :0.0000 Min. :0.0000 Min. :-75.1781 Min. : 0
1st Qu.:0.0002 1st Qu.:0.1387 1st Qu.: -2.3366 1st Qu.: 23
Median :0.0007 Median :0.2681 Median : 0.0002 Median : 394
Mean :0.1276 Mean :0.3251 Mean : -2.7038 Mean : 1176081
3rd Qu.:0.2046 3rd Qu.:0.4619 3rd Qu.: 0.0006 3rd Qu.: 41778
Max. :1.1423 Max. :1.1520 Max. : 21.7947 Max. :19555662
NA's :1216 NA's :381 NA's :1252 NA's :1165
ref ae.diff
Min. :0.00000 Min. :-70.6994
1st Qu.:0.09243 1st Qu.: -5.9057
Median :0.24300 Median : -0.3853
Mean :0.29081 Mean : -3.7199
3rd Qu.:0.42940 3rd Qu.: 0.0000
Max. :1.13690 Max. : 12.6322
NA's :381
#+end_example
** Figure energy H2O
#+NAME:tab1
| $\mu$ | | N_{det} | E(DMC,srPBE,DZ) | Error | N_{det} | E(DMC,srPBE,TZ) | Error | E(DMC,srLDA,DZ) | Error |
|------+--------------+--------+-----------------+--------------+---------+-----------------+--------------+-----------------+--------------|
| 0.00 | 0.0000000000 | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | -17.253051 | 0.0001360408 |
| 0.20 | 0.1666666700 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | -17.253258 | 0.0002422793 |
| 0.50 | 0.3333333300 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | -17.253631 | 0.0003054387 |
| 0.75 | 0.4285714300 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | -17.254931 | 0.0003102050 |
| 1.00 | 0.5000000000 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | -17.256066 | 0.0002854243 |
| 1.75 | 0.6363636400 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | -17.259109 | 0.0003141832 |
| 2.50 | 0.7142857100 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | -17.259352 | 0.0003585575 |
| 3.80 | 0.7916666700 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | -17.258380 | 0.0003634440 |
| 5.70 | 0.8507462700 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | -17.257471 | 0.0003785489 |
| 8.50 | 0.8947368400 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | -17.256792 | 0.0003731954 |
| inf | 1.0000000000 | 255971 | -17.257373 | 0.0003928008 | 1631982 | -17.2638832283 | 0.0002702253 | -17.257373 | 0.0003928008 |
#+TBLFM: $2=$1/($1+1) ;%15.10f
#+begin_src R :var data=tab1 :results output :session *R* :exports both
str(data)
data$X
data$X..mu.
#+end_src
#+RESULTS:
#+begin_example
'data.frame': 11 obs. of 10 variables:
$ X..mu. : num 0 0.2 0.5 0.75 1 1.75 2.5 3.8 5.7 8.5 ...
$ X : num 0 0.167 0.333 0.429 0.5 ...
$ N_.det. : int 11 23 1442 3213 6743 54540 51691 103059 102599 101803 ...
$ E.DMC.srPBE.DZ.: num -17.3 -17.3 -17.3 -17.3 -17.3 ...
$ Error : num 6.17e-05 6.74e-05 1.48e-04 1.76e-04 1.88e-04 ...
$ N_.det..1 : int 23 23 1699 13362 25673 207475 858123 1621513 1629655 1643301 ...
$ E.DMC.srPBE.TZ.: num -17.3 -17.3 -17.3 -17.3 -17.3 ...
$ Error.1 : num 6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ...
$ E.DMC.srLDA.DZ.: num -17.3 -17.3 -17.3 -17.3 -17.3 ...
$ Error.2 : num 0.000136 0.000242 0.000305 0.00031 0.000285 ...
[1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857
[8] 0.7916667 0.8507463 0.8947368 1.0000000
[1] 0.00 0.20 0.50 0.75 1.00 1.75 2.50 3.80 5.70 8.50 Inf
#+end_example
#+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
vdz = data["X"]
vdz$"E" = data$"E.DMC.srPBE.DZ."
vdz$"E.lo" = data$"E.DMC.srPBE.DZ." - data$"Error"
vdz$"E.hi" = data$"E.DMC.srPBE.DZ." + data$"Error"
vdz$Basis = "VDZ-BFD, srPBE"
vdz.spline_int <- as.data.frame(spline(vdz$X, vdz$E, n=101, method="natural"))
vdz.spline_int$"E.hi" <- as.data.frame(spline(vdz$X, vdz$E.hi, n=101, method="natural"))$y
vdz.spline_int$"E.lo" <- as.data.frame(spline(vdz$X, vdz$E.lo, n=101, method="natural"))$y
vdz.spline_int$X <- vdz.spline_int$x
vdz.spline_int$E <- vdz.spline_int$y
vdz.spline_int$Basis <- "VDZ-BFD, srPBE"
vtz = data["X"]
vtz$"E" = data$"E.DMC.srPBE.TZ."
vtz$"E.lo" = data$"E.DMC.srPBE.TZ." - data$"Error.1"
vtz$"E.hi" = data$"E.DMC.srPBE.TZ." + data$"Error.1"
vtz$Basis = "VTZ-BFD, srPBE"
vtz.spline_int <- as.data.frame(spline(vtz$X, vtz$E, n=101, method="natural"))
vtz.spline_int$"E.hi" <- as.data.frame(spline(vtz$X, vtz$E.hi, n=101, method="natural"))$y
vtz.spline_int$"E.lo" <- as.data.frame(spline(vtz$X, vtz$E.lo, n=101, method="natural"))$y
vtz.spline_int$X <- vtz.spline_int$x
vtz.spline_int$E <- vtz.spline_int$y
vtz.spline_int$Basis <- "VTZ-BFD, srPBE"
lda = data["X"]
lda$"E" = data$"E.DMC.srLDA.DZ."
lda$"E.lo" = data$"E.DMC.srLDA.DZ." - data$"Error.2"
lda$"E.hi" = data$"E.DMC.srLDA.DZ." + data$"Error.2"
lda$Basis = "VDZ-BFD, srLDA"
lda.spline_int <- as.data.frame(spline(lda$X, lda$E, n=101, method="natural"))
lda.spline_int$E.hi <- as.data.frame(spline(lda$X, lda$E.hi, n=101, method="natural"))$y
lda.spline_int$E.lo <- as.data.frame(spline(lda$X, lda$E.lo, n=101, method="natural"))$y
lda.spline_int$X <- lda.spline_int$x
lda.spline_int$E <- lda.spline_int$y
lda.spline_int$Basis <- "VDZ-BFD, srLDA"
d = rbind(lda,vdz,vtz)
ds = rbind(lda.spline_int,vdz.spline_int,vtz.spline_int)
breaks <- data$"X"
labels <- data$"X..mu"
labels[9] <- ""
labels[11] <- TeX("$\\infty$")
p <- ggplot(ds, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill=Basis ))
p <- p + geom_errorbar(data=d, width=0.01)
p <- p + geom_ribbon(alpha=0.5)
p <- p + geom_point(data=d)
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks,
labels=labels)
p <- p + scale_y_continuous(name = "Energy (a.u.)", breaks=seq(-17.266,-17.252,0.002))
p <- p + theme(text = element_text(size = 20, family="Times"),
legend.position = c(.20, .20),
legend.title = element_blank())
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figureq5UQVg.png]]
Export to pdf
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
#+RESULTS:
:
: png
: 2
** Comparision with Jastrow optimized wf
Parameters of the Jastrow:
a r_{12} / (1 + b r_{12})
p r_{12}^2 / (1 + p r_{12}^2)
a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453
p_H = 0.3467 p_O = 1.1485 (energy minimization)
*** Overlap
#+begin_src R :results output :session *R* :exports both
normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(scan("fci.dat"))
dH2O <- data.frame(FCI)
dH2O$mu_0 <- normalize(scan("mu00.dat"))
dH2O$mu_025 <- normalize(scan("mu25.dat"))
dH2O$mu_05 <- normalize(scan("mu05.dat"))
dH2O$mu_1 <- normalize(scan("mu10.dat"))
dH2O$mu_2 <- normalize(scan("mu20.dat"))
dH2O$mu_5 <- normalize(scan("mu50.dat"))
dH2O$mu_inf<- normalize(scan("diag.dat"))
dH2O$jast <- normalize(scan("jast.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dH2O$jast)[1]) }
H2O <- apply(dH2O,2,overlap)
H2O
#+end_src
#+RESULTS:
R scripts and data
2020-07-13 02:23:59 +02:00
#+begin_example
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
0.9908628 0.9875157 0.9885532 0.9918674 0.9943390 0.9926737 0.9906157 0.9899355
jast
1.0000000
R scripts and data
2020-07-13 02:23:59 +02:00
#+end_example
Removed F2
2020-08-08 00:51:39 +02:00
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf)
X <- Mu/(Mu+1.)
X[7] <- 1.
H2O_FCI <- H2O["FCI"]
H2O <- subset(H2O, names(H2O) != "jast" & names(H2O) != "FCI")
ov = data.frame(Mu, H2O)
print(ov)
Mu <- as.character(Mu)
Mu[7] <- TeX("$\\infty$")
H2O.spline_int <- as.data.frame(spline(ov$"X", ov$"H2O", n=101))
p <- ggplot(ov, aes(x=X, y=H2O))
p <- p + geom_line(data = H2O.spline_int, aes(x=x, y=y, colour='red'),
show.legend=FALSE, lwd=2)
p <- p + geom_point(aes(x=X,y=H2O), lwd=2.)
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=Mu)
p <- p + scale_y_continuous(name = TeX("Overlap"))
p <- p + theme(text = element_text(size = 20, family="Times"),
legend.position = c(.85, .15))
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figureWn9sxD.png]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/overlap.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
*** DMC energies
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
#+NAME:tab-h2o-200
| Mu | E | Error |
|------+----------------+--------------|
| 0.00 | -17.2537075442 | 0.0003272719 |
| 0.25 | -17.2540586404 | 0.0002976313 |
| 0.50 | -17.2550687726 | 0.0002976167 |
| 1.00 | -17.2552742178 | 0.0002854467 |
| 2.00 | -17.2529369035 | 0.0002926223 |
| 5.00 | -17.2501268640 | 0.0003236742 |
| Inf | -17.2492453661 | 0.0003067415 |
DMC Energy of Jastrow-optimized WF : 17.2550782462 +/- 0.0002578873
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* :var data=tab-h2o-200
Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf)
data$X <- Mu/(Mu+1.)
data$X[7] <- 1.
Mu <- as.character(Mu)
Mu[7] <- TeX("$\\infty$")
Eref <- -17.2550782462
Eref_err <- 0.0002578873
x <- c(0., 1.)
Jast <- data.frame(x)
Jast$y <- c(Eref,Eref)
Jast$lo <- c(Eref-Eref_err,Eref-Eref_err)
Jast$hi <- c(Eref+Eref_err,Eref+Eref_err)
print(Jast)
E.lo <- data$E - data$Error
E.hi <- data$E + data$Error
E <- data$E
X <- data$X
H2O.spline_int <- as.data.frame(spline(X, E, n=101))
H2O.spline_int$hi <- as.data.frame(spline(X, E.hi, n=101))$y
H2O.spline_int$lo <- as.data.frame(spline(X, E.lo, n=101))$y
p <- ggplot(H2O.spline_int, aes(x=x, y=y, ymin=lo, ymax=hi, fill="red"))
p <- p + geom_ribbon(data=Jast, aes(x=x, y=y, ymin=lo, ymax=hi),
alpha=0.25, fill="blue", show.legend = FALSE)
p <- p + geom_ribbon(alpha=0.5, show.legend = FALSE)
p <- p + geom_point(data=data, aes(x=X, y=E, ymin=E.lo, ymax=E.hi), show.legend=FALSE)
p <- p + geom_errorbar(data=data, aes(x=X, y=E, ymin=E.lo, ymax=E.hi),
show.legend=FALSE, width=.02)
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=Mu)
p <- p + scale_y_continuous(name = TeX("E_{DMC} (a.u.)"))
p <- p + theme(text = element_text(size = 20, family="Times") )
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figurexb6GSh.png]]
Export to pdf
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/h2o-200-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
** On-top pair density
Nice plots for on-top
2020-08-08 03:17:47 +02:00
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
breaks <- c("0.00", "0.25", "0.50", "1.00", "$\\infty$", "Jastrow")
tmp_data <- read.csv("H2O_1.e-6.density")
data.0 <- data.frame(mu=breaks[1], x=tmp_data$X..distance, n=tmp_data$on.top)
tmp_data <- read.csv("H2O_0.25.density")
data.0.25 <- data.frame(mu=breaks[2], x=tmp_data$X..distance, n=tmp_data$on.top)
tmp_data <- read.csv("H2O_0.5.density")
data.0.5 <- data.frame(mu=breaks[3], x=tmp_data$X..distance, n=tmp_data$on.top)
tmp_data <- read.csv("H2O_1.0.density")
data.1.0 <- data.frame(mu=breaks[4], x=tmp_data$X..distance, n=tmp_data$on.top)
tmp_data <- read.csv("H2O_1e6.density")
data.inf <- data.frame(mu=breaks[5], x=tmp_data$X..distance, n=tmp_data$on.top)
tmp_data <- read.csv("H2O.density")
data.J <- data.frame(mu=breaks[6], x=tmp_data$X..distance, n=tmp_data$on.top)
data <- rbind(data.0, data.0.25, data.0.5, data.1.0, data.inf)
labels= TeX(breaks)
p <- ggplot(data, aes(x=x, y=n, col=mu))
p <- p + geom_line(lwd=1.5)
p <- p + geom_line(data=data.J, lwd=1, col=1, linetype="dashed")
p <- p + scale_colour_discrete(name = TeX("$\\mu$"), breaks = breaks,
labels = labels)
#p <- p + scale_color_brewer(palette = "Paired")
p <- p + scale_x_continuous(name=TeX("$r_{O-H}$ (bohr)"))
p <- p + scale_y_continuous(name = "Integrated on-top pair density (a.u.)")
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position=c(.85,.75), legend.text.align = 0)
p
Removed F2
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#+end_src
Nice plots for on-top
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Removed F2
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#+RESULTS:
Nice plots for on-top
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[[file:/tmp/babel-eZHQur/figurey8Ummd.png]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/on-top-mu.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
#+RESULTS:
:
: png
: 2
More data
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Removed F2
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** One-body density
Nice plots for on-top
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#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
breaks <- c("0.00", "0.25", "0.50", "1.00", "$\\infty$", "Jastrow")
tmp_data <- read.csv("H2O_1.e-6.density")
data.0 <- data.frame(mu=breaks[1], x=tmp_data$X..distance, n=tmp_data$density)
tmp_data <- read.csv("H2O_0.25.density")
data.0.25 <- data.frame(mu=breaks[2], x=tmp_data$X..distance, n=tmp_data$density)
tmp_data <- read.csv("H2O_0.5.density")
data.0.5 <- data.frame(mu=breaks[3], x=tmp_data$X..distance, n=tmp_data$density)
tmp_data <- read.csv("H2O_1.0.density")
data.1.0 <- data.frame(mu=breaks[4], x=tmp_data$X..distance, n=tmp_data$density)
tmp_data <- read.csv("H2O_1e6.density")
data.inf <- data.frame(mu=breaks[5], x=tmp_data$X..distance, n=tmp_data$density)
tmp_data <- read.csv("H2O.density")
data.J <- data.frame(mu=breaks[6], x=tmp_data$X..distance, n=tmp_data$density)
data <- rbind(data.0, data.0.25, data.0.5, data.1.0, data.inf)
labels= TeX(breaks)
p <- ggplot(data, aes(x=x, y=n, col=mu))
p <- p + geom_line(lwd=1.5)
p <- p + geom_line(data=data.J, lwd=1, col=1, linetype="dashed")
p <- p + scale_colour_discrete(name = TeX("$\\mu$"), breaks = breaks,
labels = labels)
p <- p + scale_x_continuous(name=TeX("$r_{O-H}$ (bohr)"))
p <- p + scale_y_continuous(name = "Density (a.u.)")
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position=c(.85,.75), legend.text.align = 0)
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figureJZB5vg.png]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/density-mu.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
#+RESULTS:
:
: png
: 2
#+begin_src gnuplot :file output2.png
Removed F2
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#set terminal pdf
#set output "density.pdf"
Nice plots for on-top
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reset
Removed F2
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set xlabel "distance from O"
set ylabel "Density"
plot "H2O_1.e-6.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0", \
"H2O_0.25.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0.25", \
"H2O_0.5.density" u 1:3 w l title "n2(r,r), {/Symbol m}=0.5", \
"H2O_1.0.density" u 1:3 w l title "n2(r,r), {/Symbol m}=1.0", \
"H2O_1e6.density" u 1:3 w l title "n2(r,r), {/Symbol m}=10^6", \
"H2O.density" u 1:3 w l title "n2(r,r), Jastrow"
#+end_src
#+RESULTS:
** Optimal mu
*** Table
Find the optimal $\mu$ in VDZ-BFD for each molecule and atom, making
a spline interpolation of the total energy wrt $\mu$.
#+begin_src R :results output :exports both :session *R*
rows <- list()
j <- 0
for (mol in levels(ref$"Molecule") )
{
data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == mol & Mu != "opt"))
data$"Mu" <- as.numeric(levels(factor(data$"Mu")))
vdz <- data["Mu"]
vdz$"X" <- data$"Mu"/(data$"Mu"+1.)
vdz$"E" <- data$"TotalEnergy"
vdz$"E.lo" <- data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" <- data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" <- "DZ"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))
Emin = min(vdz.spline_int)
i <- which(vdz.spline_int$y == Emin)
x <- vdz.spline_int$x[i]
Eerr <- (vdz.spline_int_hi$y - vdz.spline_int_lo$y)[i]
mu <- x / (1-x)
dat <- data.frame("Molecule"=mol, "Mu"=mu, "TotalEnergy"=Emin, "TotalEnergyErr"=Eerr)
j <- j + 1
rows[[j]] <- dat
}
mu_opt = do.call(rbind, rows)
mu_opt
More data
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#+end_src
More data
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#+RESULTS:
R scripts and data
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#+begin_example
Removed F2
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Molecule Mu TotalEnergy TotalEnergyErr
1 Be 0.9607843 -1.0079614 2.173233e-05
2 BeH 0.5625000 -1.5805161 4.068057e-04
3 C 2.8461538 -5.4320135 2.059806e-04
4 C2H2 2.1250000 -12.4978013 1.693722e-03
5 C2H4 2.0303030 -13.7496647 3.523223e-03
6 C2H6 2.0303030 -14.9862617 3.724296e-03
7 CH 2.1250000 -6.0641416 4.574218e-04
8 CH2_1A1 3.3478261 -6.7168953 1.009787e-03
9 CH2_3B1 3.1666667 -6.7315432 8.764694e-04
10 CH3 1.2727273 -7.4162297 5.308939e-04
11 CH3Cl 3.5454545 -22.5123920 4.244907e-03
12 CH4 1.7777778 -8.0950234 7.120921e-04
13 Cl Inf -14.9623070 5.120000e-04
14 Cl2 2.5714286 -30.0152821 4.434831e-03
15 ClF Inf -39.2471030 2.942000e-03
16 ClO 2.7037037 -30.9557206 3.401803e-03
17 CN 2.3333333 -15.5136584 1.488025e-03
18 CO 2.4482759 -21.7422902 1.696402e-03
19 CO2 Inf -37.8388280 3.554000e-03
20 CS 3.7619048 -15.8228209 2.003207e-03
21 F 3.1666667 -24.1949308 7.392111e-04
22 F2 4.8823529 -48.4453257 4.050066e-03
23 H 0.0000000 -0.5000310 3.600000e-05
24 H2CO 2.7037037 -22.9171504 3.310751e-03
25 H2O 2.2258065 -17.2591427 1.461277e-03
26 H2O2 13.2857143 -33.2120191 4.669681e-03
27 H2S 2.4482759 -11.4106146 3.902506e-04
28 H3COH Inf -24.1332880 2.934000e-03
29 H3CSH 2.4482759 -18.2993314 4.556780e-03
30 HCl 3.3478261 -15.6303711 1.893109e-03
31 HCN 2.3333333 -16.2207532 1.825870e-03
32 HCO 2.0303030 -22.2673034 3.309960e-03
33 HF 2.3333333 -24.9104641 1.191899e-03
34 HOCl 4.5555556 -31.6166964 4.824617e-03
35 Li 1.0000000 -0.1963480 2.000000e-05
36 Li2 0.7241379 -0.4314668 3.606647e-05
37 LiF 2.5714286 -24.6088294 1.550953e-03
38 LiH 2.4482759 -0.7887656 3.051500e-05
39 N 3.0000000 -9.7986423 3.119161e-04
40 N2 2.1250000 -19.9524865 1.049009e-03
41 N2H4 2.1250000 -22.2699021 4.249432e-03
42 Na 0.6129032 -0.1821443 2.783626e-05
43 Na2 0.0000000 -0.3911310 1.820000e-04
44 NaCl 1.1276596 -15.3111605 5.178434e-03
45 NH 2.3333333 -10.4264841 7.975760e-04
46 NH2 2.1250000 -11.0809890 1.361988e-03
47 NH3 1.8571429 -11.7605194 3.873311e-04
48 NO 2.3333333 -25.9345353 2.074652e-03
49 O 2.7037037 -15.9017109 5.379650e-04
50 O2 4.2631579 -31.9858780 2.794749e-03
51 OH 2.8461538 -16.5657619 1.069541e-03
52 P 2.5714286 -6.4727488 3.693117e-04
53 P2 2.8461538 -13.1215881 2.096992e-03
54 PH2 Inf -7.7124550 8.060000e-04
55 PH3 Inf -8.3503240 1.756000e-03
56 S Inf -10.1249220 3.820000e-04
57 S2 6.6923077 -20.4034041 3.266097e-03
58 Si Inf -3.7651370 1.260000e-04
59 Si2 4.0000000 -7.6457229 9.500469e-04
60 Si2H6 3.5454545 -11.3730815 3.866939e-03
61 SiH2_1A1 6.1428571 -5.0079099 8.651497e-04
62 SiH2_3B1 7.3333333 -4.9746405 7.553294e-04
63 SiH3 Inf -5.6243160 1.250000e-03
64 SiH4 2.5714286 -6.2776917 9.959756e-04
65 SiO 3.7619048 -19.9634153 1.961472e-03
66 SO Inf -26.2122290 4.822000e-03
67 SO2 3.0000000 -42.2998947 6.613181e-03
R scripts and data
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#+end_example
Removed F2
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*** Atoms
Average percentage of the difference E_{DMC}(KS) - E_{DMC}(FCI) for all
atoms.
More data
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Removed F2
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#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
atoms = c("Be", "C", "Cl", "F", "N", "O", "P", "S", "Si")
mid <- rep(0.,7)
hi <- rep(0.,7)
lo <- rep(0.,7)
x <- rep(0.,7)
More data
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Removed F2
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for (atom in atoms) {
data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == atom))
vdz = data["Mu"]
data$"Mu" <- as.numeric(levels(factor(data$"Mu")))
vdz$"X" = data$"Mu"/(data$"Mu"+1.)
vdz$"E" = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" = "DZ"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
# vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
# vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
# vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))
Overlap
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Removed F2
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# vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
# vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
# vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
Moustache
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Removed F2
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# mid <- mid + vdz.spline_int$y
# hi <- hi + vdz.spline_int_hi$y
# lo <- lo + vdz.spline_int_lo$y
# x <- vdz.spline_int$x
Moustache
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Removed F2
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mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
x <- vdz$"X"
Moustache
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}
R scripts and data
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Removed F2
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out = data.frame(mid)
out$mid <- mid / length(atoms)
out$hi <- hi / length(atoms)
out$lo <- lo / length(atoms)
out$x <- x
Overlap
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Removed F2
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breaks <- vdz$"X"
labels <- vdz$"Mu"
labels[7] <- TeX("$\\infty$")
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
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p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) )
p <- p + geom_point()
p <- p + geom_ribbon(alpha=0.5)
p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels)
p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}"), breaks=seq(0.,1.,0.2))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p
#+end_src
Removed gnuplot in data
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Removed F2
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#+RESULTS:
[[file:/tmp/babel-sCda1y/figureKJcMbI.png]]
Add figures
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Removed F2
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*** Molecules
Add figures
2020-07-20 19:05:15 +02:00
Removed F2
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#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
molecules <- c("BeH", "C2H2", "C2H4", "C2H6", "CH", "CH2_1A1", "CH2_3B1", "CH3", "CH3Cl", "CH4", "CN", "CO", "CO2", "CS", "Cl2", "ClF", "ClO", "F2", "H2CO", "H2O", "H2O2", "H2S", "H3COH", "H3CSH", "HCN", "HCO", "HCl", "HF", "HOCl", "Li2", "LiF", "LiH", "N2", "N2H4", "NH", "NH2", "NH3", "NO", "Na2", "NaCl", "O2", "OH", "P2", "PH2", "PH3", "S2", "SO", "SO2", "Si2", "Si2H6", "SiH2_1A1", "SiH2_3B1", "SiH3", "SiH4", "SiO")
molecules <- c("H2O")
molecules <- c("CH2_1A1")
molecules <- c("F2")
mid <- rep(0.,101)
hi <- rep(0.,101)
lo <- rep(0.,101)
x <- rep(0.,101)
Add figures
2020-07-20 19:05:15 +02:00
Removed F2
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#mid <- rep(0.,7)
#hi <- rep(0.,7)
#lo <- rep(0.,7)
#x <- rep(0.,7)
Add figures
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Removed F2
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for (molecule in molecules) {
data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == molecule & Mu != "opt"))
vdz = data["Mu"]
vdz$"Mu" <- as.numeric(levels(factor(data$"Mu")))
vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.)
vdz$"E" = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Basis" = "DZ"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
vdz.spline_int_lo <- as.data.frame(spline(vdz$"X", vdz$"E.lo", n=101))
vdz.spline_int_hi <- as.data.frame(spline(vdz$"X", vdz$"E.hi", n=101))
Add figures
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Removed F2
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vdz.spline_int_lo$y <- (vdz.spline_int_lo$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
vdz.spline_int_hi$y <- (vdz.spline_int_hi$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
vdz.spline_int$y <- (vdz.spline_int$y - vdz.spline_int$y[101])/(vdz.spline_int$y[1]-vdz.spline_int$y[101])
Add figures
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Removed F2
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mid <- mid + vdz.spline_int$y
hi <- hi + vdz.spline_int_hi$y
lo <- lo + vdz.spline_int_lo$y
x <- vdz.spline_int$x
Add figures
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Removed F2
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# mid <- mid + (vdz$"E" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
# hi <- hi + (vdz$"E.hi" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
# lo <- lo + (vdz$"E.lo" - vdz$"E"[7])/(vdz$"E"[1] - vdz$"E"[7])
# x <- vdz$"X"
}
sr-LDA for Manus
2020-08-04 00:00:06 +02:00
Removed F2
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out = data.frame(mid)
out$mid <- mid / length(molecules)
out$hi <- hi / length(molecules)
out$lo <- lo / length(molecules)
out$x <- x
Add figures
2020-07-20 19:05:15 +02:00
Removed F2
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breaks <- vdz$"X"
labels <- vdz$"Mu"
labels[7] <- TeX("$\\infty$")
Add figures
2020-07-20 19:05:15 +02:00
Removed F2
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p <- ggplot(out, aes(x=x, y=mid, ymin=lo, ymax=hi) )
p <- p + geom_line()
Add figures
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p <- p + geom_ribbon(alpha=0.5)
Removed F2
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p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels)
p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}"))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15))
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-RBQjE9/figureD9kKIs.png]]
** Figure MAD DZ TZ QZ
#+begin_src R :results output :session *R* :exports both
data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)
#+end_src
#+RESULTS:
:
: Mu ae.diff
: 1 0.00 4.606710
: 2 0.25 4.038558
: 3 0.50 3.743644
: 4 1.00 5.417523
: 5 2.00 5.977186
: 6 5.00 6.176869
: 7 inf 7.380395
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R*
data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0.))
fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule","Basis")]
d$Mu <- factor(d$Mu)
labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") )
labels[7] <- TeX(labels[7])
labels[8] <- "Optimal"
p <- ggplot(d, aes(x=Basis, y=ae.diff, color=Mu))
p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"),
labels=c("DZ", "TZ", "QZ")
)
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + scale_colour_discrete(name = expression(mu),
labels = labels)
p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3)
#p <- p + geom_jitter(position=position_dodge(1.), size=0.5, alpha=0.1, show.legend=FALSE)
p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0)
p <- p + theme(text = element_text(size = 20, family="Times"))
Add figures
2020-07-20 19:05:15 +02:00
p
Removed gnuplot in data
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-sCda1y/figureZosjLX.png]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/g2-dmc.pdf", family="Times", width=8, height=5)
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p
dev.off()
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#+end_src
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#+RESULTS:
:
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: png
: 2
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** Figure Ndet DZ TZ QZ
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R*
data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0. & Mu != "opt"))
fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","Ndet","Molecule","Basis")]
d$Mu <- factor(d$Mu)
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labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") )
labels[7] <- TeX(labels[7])
labels[8] <- "Optimal"
p <- ggplot(d, aes(x=Basis, y=Ndet, color=Mu))
p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"),
labels=c("DZ", "TZ", "QZ")
)
p <- p + scale_y_continuous(name = TeX("Number of determinants"), trans = "log10",
breaks = c(1, 10, 100, 1000, 1e4, 1e5, 1e6, 1e7),
labels = c("1", "10", "100", "1000", TeX("10^4"), TeX("10^5"), TeX("10^6"), TeX("10^7")))
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p <- p + scale_colour_discrete(name = expression(mu),
labels = labels)
p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3)
#p <- p + geom_jitter(position=position_dodge(1.), size=0.5, alpha=0.1, show.legend=FALSE)
p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0)
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p <- p + theme(text = element_text(size = 20, family="Times"))
p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-eZHQur/figureR4vsB9.png]]
Add figures
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Removed gnuplot in data
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/g2-ndet.pdf", family="Times", width=8, height=5)
Add figures
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p
dev.off()
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#+end_src
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#+RESULTS:
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:
: Warning messages:
: 1: Removed 2 rows containing non-finite values (stat_boxplot).
: 2: Removed 2 rows containing missing values (geom_point).
:
: null device
: 1
Added table for F2
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Removed F2
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* Trash :ARCHIVE:
** Grossman
*** Raw Data from the paper ([[doi:10.1063/1.1487829]])
| BeH | 43.0 | 0.2 | 46.90 | 0.01 | 0.06852566 | 3.18724e-4 | 0.074740778 | 1.59362e-5 |
| C2H2 | 390.0 | 0.4 | 386.9 | 0.2 | 0.6215118 | 6.37448e-4 | 0.61657158 | 3.18724e-4 |
| C2H4 | 533.5 | 0.4 | 531.9 | 0.1 | 0.85019627 | 6.37448e-4 | 0.84764648 | 1.59362e-4 |
| C2H6 | 669.3 | 0.4 | 666.3 | 0. | 1.0666099 | 6.37448e-4 | 1.0618290 | 0. |
| CH | 79.5 | 0.2 | 79.90 | 0.02 | 0.12669279 | 3.18724e-4 | 0.12733024 | 3.18724e-5 |
| CH2(1A1) | 169.7 | 0.4 | 170.6 | 0.4 | 0.27043731 | 6.37448e-4 | 0.27187157 | 6.37448e-4 |
| CH2(3B1) | 181.9 | 0.4 | 179.6 | 0.4 | 0.28987948 | 6.37448e-4 | 0.28621415 | 6.37448e-4 |
| CH3 | 290.9 | 0.2 | 289.3 | 0.2 | 0.46358406 | 3.18724e-4 | 0.46103427 | 3.18724e-4 |
| CH3Cl | 371.6 | 0.8 | 371.0 | 0. | 0.59218919 | 1.274896e-3 | 0.59123302 | 0. |
| CH4 | 395.0 | 0.2 | 392.5 | 0.1 | 0.6294799 | 3.18724e-4 | 0.62549585 | 1.59362e-4 |
| CN | 170.5 | 0.4 | 178 | 2.0 | 0.27171221 | 6.37448e-4 | 0.28366436 | 3.18724e-3 |
| CO | 253.2 | 0.3 | 256.2 | 0.2 | 0.40350458 | 4.78086e-4 | 0.40828544 | 3.18724e-4 |
| CO2 | 379.5 | 0.4 | 381.93 | 0.01 | 0.60477879 | 6.37448e-4 | 0.60865129 | 1.59362e-5 |
| CS | 165.4 | 0.5 | 169 | 6.0 | 0.26358475 | 7.9681e-4 | 0.26932178 | 9.56172e-3 |
| Cl2 | 54.3 | 0.2 | 57.18 | 0.01 | 0.086533566 | 3.18724e-4 | 0.091123192 | 1.59362e-5 |
| ClF | 53.7 | 0.6 | 59.1 | 0.1 | 0.085577394 | 9.56172e-4 | 0.094182942 | 1.59362e-4 |
| ClO | 55.4 | 0.4 | 63.42 | 0.02 | 0.088286548 | 6.37448e-4 | 0.10106738 | 3.18724e-5 |
| F2 | 32.0 | 0.8 | 36.9 | 0.1 | 0.05099584 | 1.274896e-3 | 0.058804578 | 1.59362e-4 |
| H2CO | 357.5 | 0.5 | 357.2 | 0.1 | 0.56971915 | 7.9681e-4 | 0.56924106 | 1.59362e-4 |
| H2O | 219.4 | 0.2 | 219.35 | 0.01 | 0.34964023 | 3.18724e-4 | 0.34956055 | 1.59362e-5 |
| H2O2 | 246.6 | 0.3 | 252.3 | 0. | 0.39298669 | 4.78086e-4 | 0.40207033 | 0. |
| H2S | 172.1 | 0.4 | 173.1 | 0.2 | 0.27426200 | 6.37448e-4 | 0.27585562 | 3.18724e-4 |
| H3COH | 483.8 | 0.5 | 480.8 | 0. | 0.77099336 | 7.9681e-4 | 0.76621250 | 0. |
| H3CSH | 446.0 | 0.4 | 445.1 | 0. | 0.71075452 | 6.37448e-4 | 0.70932026 | 0. |
| HCN | 302.0 | 0.8 | 301 | 2.0 | 0.48127324 | 1.274896e-3 | 0.47967962 | 3.18724e-3 |
| HCO | 269.8 | 0.4 | 270 | 2.0 | 0.42995868 | 6.37448e-4 | 0.4302774 | 3.18724e-3 |
| HCl | 103.4 | 0.4 | 102.2 | 0.5 | 0.16478031 | 6.37448e-4 | 0.16286796 | 7.9681e-4 |
| HF | 135.9 | 0.2 | 135.2 | 0.2 | 0.21657296 | 3.18724e-4 | 0.21545742 | 3.18724e-4 |
| HOCl | 152.8 | 0.4 | 156.3 | 0.5 | 0.24350514 | 6.37448e-4 | 0.24908281 | 7.9681e-4 |
| Li2 | 23.5 | 0.2 | 23.9 | 0.7 | 0.03745007 | 3.18724e-4 | 0.038087518 | 1.115534e-3 |
| LiF | 145.1 | 0.4 | 138 | 2.0 | 0.23123426 | 6.37448e-4 | 0.21991956 | 3.18724e-3 |
| LiH | 55.3 | 0.2 | 56.00 | 0.01 | 0.088127186 | 3.18724e-4 | 0.08924272 | 1.59362e-5 |
| N2 | 221.0 | 0.8 | 225.1 | 0.4 | 0.35219002 | 1.274896e-3 | 0.35872386 | 6.37448e-4 |
| N2H4 | 406.8 | 0.9 | 405.4 | 0. | 0.64828462 | 1.434258e-3 | 0.64605355 | 0. |
| NH | 78.2 | 0.4 | 79.0 | 0.4 | 0.12462108 | 6.37448e-4 | 0.12589598 | 6.37448e-4 |
| NH2 | 169.2 | 0.4 | 170.0 | 0.3 | 0.26964050 | 6.37448e-4 | 0.2709154 | 4.78086e-4 |
| NH3 | 276.5 | 0.2 | 276.7 | 0.1 | 0.44063593 | 3.18724e-4 | 0.44095465 | 1.59362e-4 |
| NO | 142.9 | 0.4 | 150.06 | 0.04 | 0.22772830 | 6.37448e-4 | 0.23913862 | 6.37448e-5 |
| Na2 | 17.3 | 0.2 | 16.8 | 0.3 | 0.027569626 | 3.18724e-4 | 0.026772816 | 4.78086e-4 |
| NaCl | 98.8 | 0.3 | 97.3 | 0.5 | 0.15744966 | 4.78086e-4 | 0.15505923 | 7.9681e-4 |
| O2 | 111.7 | 0.5 | 117.96 | 0.02 | 0.17800735 | 7.9681e-4 | 0.18798342 | 3.18724e-5 |
| OH | 101.2 | 0.3 | 101.4 | 0.3 | 0.16127434 | 4.78086e-4 | 0.16159307 | 4.78086e-4 |
| P2 | 107.9 | 0.2 | 116.1 | 0.5 | 0.17195160 | 3.18724e-4 | 0.18501928 | 7.9681e-4 |
| PH2 | 143.7 | 0.2 | 144.7 | 0.6 | 0.22900319 | 3.18724e-4 | 0.23059681 | 9.56172e-4 |
| PH3 | 224.8 | 0.2 | 228.6 | 0.4 | 0.35824578 | 3.18724e-4 | 0.36430153 | 6.37448e-4 |
| S2 | 98.3 | 0.3 | 100.66 | 0.07 | 0.15665285 | 4.78086e-4 | 0.16041379 | 1.115534e-4 |
| SO | 117.6 | 0.6 | 123.4 | 0.3 | 0.18740971 | 9.56172e-4 | 0.19665271 | 4.78086e-4 |
| SO2 | 240.0 | 0.8 | 254.0 | 0.2 | 0.3824688 | 1.274896e-3 | 0.40477948 | 3.18724e-4 |
| Si2 | 73.3 | 0.2 | 74.0 | 0. | 0.11681235 | 3.18724e-4 | 0.11792788 | 0. |
| Si2H6 | 505.8 | 0.4 | 500.1 | 0. | 0.80605300 | 6.37448e-4 | 0.79696936 | 0. |
| SiH2(1A1) | 145.5 | 0.2 | 144.4 | 0.2 | 0.23187171 | 3.18724e-4 | 0.23011873 | 3.18724e-4 |
| SiH2(3B1) | 125.8 | 0.2 | 123.4 | 0.2 | 0.20047740 | 3.18724e-4 | 0.19665271 | 3.18724e-4 |
| SiH3 | 215.1 | 0.2 | 214 | 1.0 | 0.34278766 | 3.18724e-4 | 0.34103468 | 1.59362e-3 |
| SiH4 | 305.8 | 0.2 | 302.6 | 0.5 | 0.48732900 | 3.18724e-4 | 0.48222941 | 7.9681e-4 |
| SiO | 186.7 | 0.2 | 190 | 2.0 | 0.29752885 | 3.18724e-4 | 0.3027878 | 3.18724e-3 |
#+TBLFM: $6=$2*0.00159362 :: $7=$3*0.00159362 :: $8=$4*0.00159362 :: $9=$5*0.00159362
*** Data
#+NAME: grossman-data
| | ae_cal | Error ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+-------------+--------------+----------+-------------|
| BeH | 0.06852566 | 3.18724e-4 | 0.079400 | -6.8236719 |
| C2H2 | 0.6215118 | 6.37448e-4 | 0.642400 | -13.107391 |
| C2H4 | 0.85019627 | 6.37448e-4 | 0.899000 | -30.624446 |
| C2H6 | 1.0666099 | 6.37448e-4 | 1.136900 | -44.107190 |
| CH | 0.12669279 | 3.18724e-4 | 0.133900 | -4.5225399 |
| CH2_1A1 | 0.27043731 | 6.37448e-4 | 0.288900 | -11.585378 |
| CH2_3B1 | 0.28987948 | 6.37448e-4 | 0.304100 | -8.9234071 |
| CH3 | 0.46358406 | 3.18724e-4 | 0.490800 | -17.078061 |
| CH3Cl | 0.59218919 | 1.274896e-3 | 0.631000 | -24.353867 |
| CH4 | 0.6294799 | 3.18724e-4 | 0.670300 | -25.614701 |
| CN | 0.27171221 | 6.37448e-4 | 0.288800 | -10.722625 |
| CO | 0.40350458 | 4.78086e-4 | 0.413700 | -6.3976481 |
| CO2 | 0.60477879 | 6.37448e-4 | 0.621400 | -10.429845 |
| CS | 0.26358475 | 7.9681e-4 | 0.274000 | -6.5355919 |
| Cl2 | 0.086533566 | 3.18724e-4 | 0.094000 | -4.6852035 |
| ClF | 0.085577394 | 9.56172e-4 | 0.100100 | -9.1129667 |
| ClO | 0.088286548 | 6.37448e-4 | 0.104700 | -10.299477 |
| F2 | 0.05099584 | 1.274896e-3 | 0.062200 | -7.0306347 |
| H2CO | 0.56971915 | 7.9681e-4 | 0.596700 | -16.930542 |
| H2O | 0.34964023 | 3.18724e-4 | 0.371900 | -13.968054 |
| H2O2 | 0.39298669 | 4.78086e-4 | 0.429400 | -22.849431 |
| H2S | 0.27426200 | 6.37448e-4 | 0.292000 | -11.130633 |
| H3COH | 0.77099336 | 7.9681e-4 | 0.818700 | -29.936020 |
| H3CSH | 0.71075452 | 6.37448e-4 | 0.757000 | -29.019139 |
| HCN | 0.48127324 | 1.274896e-3 | 0.496900 | -9.8058257 |
| HCO | 0.42995868 | 6.37448e-4 | 0.444700 | -9.2502102 |
| HCl | 0.16478031 | 6.37448e-4 | 0.171000 | -3.9028689 |
| HF | 0.21657296 | 3.18724e-4 | 0.226100 | -5.9782382 |
| HOCl | 0.24350514 | 6.37448e-4 | 0.264700 | -13.299821 |
| Li2 | 0.03745007 | 3.18724e-4 | 0.038900 | -0.90983421 |
| LiF | 0.23123426 | 6.37448e-4 | 0.222000 | 5.7945181 |
| LiH | 0.088127186 | 3.18724e-4 | 0.092430 | -2.7000251 |
| N2 | 0.35219002 | 1.274896e-3 | 0.364600 | -7.7872893 |
| N2H4 | 0.64828462 | 1.434258e-3 | 0.699600 | -32.200512 |
| NH | 0.12462108 | 6.37448e-4 | 0.133500 | -5.5715415 |
| NH2 | 0.26964050 | 6.37448e-4 | 0.290400 | -13.026631 |
| NH3 | 0.44063593 | 3.18724e-4 | 0.475500 | -21.877279 |
| NO | 0.22772830 | 6.37448e-4 | 0.244500 | -10.524278 |
| Na2 | 0.027569626 | 3.18724e-4 | 0.026800 | 0.48294198 |
| NaCl | 0.15744966 | 4.78086e-4 | 0.157400 | 0.031161758 |
| O2 | 0.17800735 | 7.9681e-4 | 0.192400 | -9.0314190 |
| OH | 0.16127434 | 4.78086e-4 | 0.170200 | -5.6008710 |
| P2 | 0.17195160 | 3.18724e-4 | 0.186000 | -8.8154014 |
| PH2 | 0.22900319 | 3.18724e-4 | 0.244000 | -9.4105307 |
| PH3 | 0.35824578 | 3.18724e-4 | 0.389000 | -19.298340 |
| S2 | 0.15665285 | 4.78086e-4 | 0.164000 | -4.6103525 |
| SO | 0.18740971 | 9.56172e-4 | 0.200700 | -8.3396857 |
| SO2 | 0.3824688 | 1.274896e-3 | 0.414400 | -20.036897 |
| Si2 | 0.11681235 | 3.18724e-4 | 0.121000 | -2.6277594 |
| Si2H6 | 0.80605300 | 6.37448e-4 | 0.849000 | -26.949335 |
| SiH2_1A1 | 0.23187171 | 3.18724e-4 | 0.243000 | -6.9830261 |
| SiH2_3B1 | 0.20047740 | 3.18724e-4 | 0.210000 | -5.9754521 |
| SiH3 | 0.34278766 | 3.18724e-4 | 0.363000 | -12.683287 |
| SiH4 | 0.48732900 | 3.18724e-4 | 0.515000 | -17.363612 |
| SiO | 0.29752885 | 3.18724e-4 | 0.306700 | -5.7549165 |
|---------+-------------+--------------+----------+-------------|
| | | 12.50 | -12.26 | 9.73 |
#+TBLFM: $5=($2-$4)/0.00159362
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
*** Grossman's reference values
#+NAME: grossman-ref
| | ae_cal | error ae_cal | ae_nr | ae_diff |
| | Hartree | Hartree | Hartree | kcal/mol |
|---------+-------------+-------------+----------+--------------|
| BeH | 0.074740778 | 1.59362e-5 | 0.079400 | -2.9236719 |
| C2H2 | 0.61657158 | 3.18724e-4 | 0.642400 | -16.207389 |
| C2H4 | 0.84764648 | 1.59362e-4 | 0.899000 | -32.224445 |
| C2H6 | 1.0618290 | 0. | 1.136900 | -47.107215 |
| CH | 0.12733024 | 3.18724e-5 | 0.133900 | -4.1225386 |
| CH2_1A1 | 0.27187157 | 6.37448e-4 | 0.288900 | -10.685377 |
| CH2_3B1 | 0.28621415 | 6.37448e-4 | 0.304100 | -11.223410 |
| CH3 | 0.46103427 | 3.18724e-4 | 0.490800 | -18.678060 |
| CH3Cl | 0.59123302 | 0. | 0.631000 | -24.953866 |
| CH4 | 0.62549585 | 1.59362e-4 | 0.670300 | -28.114701 |
| CN | 0.28366436 | 3.18724e-3 | 0.288800 | -3.2226252 |
| CO | 0.40828544 | 3.18724e-4 | 0.413700 | -3.3976481 |
| CO2 | 0.60865129 | 1.59362e-5 | 0.621400 | -7.9998431 |
| CS | 0.26932178 | 9.56172e-3 | 0.274000 | -2.9355932 |
| Cl2 | 0.091123192 | 1.59362e-5 | 0.094000 | -1.8052032 |
| ClF | 0.094182942 | 1.59362e-4 | 0.100100 | -3.7129667 |
| ClO | 0.10106738 | 3.18724e-5 | 0.104700 | -2.2794769 |
| F2 | 0.058804578 | 1.59362e-4 | 0.062200 | -2.1306347 |
| H2CO | 0.56924106 | 1.59362e-4 | 0.596700 | -17.230544 |
| H2O | 0.34956055 | 1.59362e-5 | 0.371900 | -14.018053 |
| H2O2 | 0.40207033 | 0. | 0.429400 | -17.149427 |
| H2S | 0.27585562 | 3.18724e-4 | 0.292000 | -10.130633 |
| H3COH | 0.76621250 | 0. | 0.818700 | -32.936020 |
| H3CSH | 0.70932026 | 0. | 0.757000 | -29.919140 |
| HCN | 0.47967962 | 3.18724e-3 | 0.496900 | -10.805826 |
| HCO | 0.4302774 | 3.18724e-3 | 0.444700 | -9.0502127 |
| HCl | 0.16286796 | 7.9681e-4 | 0.171000 | -5.1028727 |
| HF | 0.21545742 | 3.18724e-4 | 0.226100 | -6.6782420 |
| HOCl | 0.24908281 | 7.9681e-4 | 0.264700 | -9.7998205 |
| Li2 | 0.038087518 | 1.115534e-3 | 0.038900 | -0.50983421 |
| LiF | 0.21991956 | 3.18724e-3 | 0.222000 | -1.3054806 |
| LiH | 0.08924272 | 1.59362e-5 | 0.092430 | -2.0000251 |
| N2 | 0.35872386 | 6.37448e-4 | 0.364600 | -3.6872906 |
| N2H4 | 0.64605355 | 0. | 0.699600 | -33.600513 |
| NH | 0.12589598 | 6.37448e-4 | 0.133500 | -4.7715390 |
| NH2 | 0.2709154 | 4.78086e-4 | 0.290400 | -12.226629 |
| NH3 | 0.44095465 | 1.59362e-4 | 0.475500 | -21.677282 |
| NO | 0.23913862 | 6.37448e-5 | 0.244500 | -3.3642776 |
| Na2 | 0.026772816 | 4.78086e-4 | 0.026800 | -0.017058019 |
| NaCl | 0.15505923 | 7.9681e-4 | 0.157400 | -1.4688382 |
| O2 | 0.18798342 | 3.18724e-5 | 0.192400 | -2.7714135 |
| OH | 0.16159307 | 4.78086e-4 | 0.170200 | -5.4008672 |
| P2 | 0.18501928 | 7.9681e-4 | 0.186000 | -0.61540392 |
| PH2 | 0.23059681 | 9.56172e-4 | 0.244000 | -8.4105307 |
| PH3 | 0.36430153 | 6.37448e-4 | 0.389000 | -15.498343 |
| S2 | 0.16041379 | 1.115534e-4 | 0.164000 | -2.2503545 |
| SO | 0.19665271 | 4.78086e-4 | 0.200700 | -2.5396832 |
| SO2 | 0.40477948 | 3.18724e-4 | 0.414400 | -6.0368971 |
| Si2 | 0.11792788 | 0. | 0.121000 | -1.9277620 |
| Si2H6 | 0.79696936 | 0. | 0.849000 | -32.649339 |
| SiH2_1A1 | 0.23011873 | 3.18724e-4 | 0.243000 | -8.0830248 |
| SiH2_3B1 | 0.19665271 | 3.18724e-4 | 0.210000 | -8.3754534 |
| SiH3 | 0.34103468 | 1.59362e-3 | 0.363000 | -13.783286 |
| SiH4 | 0.48222941 | 7.9681e-4 | 0.515000 | -20.563616 |
| SiO | 0.3027878 | 3.18724e-3 | 0.306700 | -2.4549140 |
|---------+-------------+-------------+----------+--------------|
| | | 11.01 | -11.01 | 10.95 |
#+TBLFM: $5=($2-$4)/0.00159362
#+TBLFM: @>$3='(org-sbe "madformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$4='(org-sbe "mudformula" (data @5$5..@>>$5) );%0.2f
#+TBLFM: @>$5='(org-sbe "sdformula" (data @5$5..@>>$5) );%0.2f
** ccECP
*** cc-pVDZ, ccECP
Variance is much higher than BFD
**** ExFCI : 16.75
**** $\mu=1/2$
***** CIPSI 8.70
***** TODO QMC
**** Variances
| | ccECP | | | BFD | |
| BeH | 0.2569732117 | 0.0014377574 | BeH | 0.1782559715 | 0.0003249500 |
| Be | 0.1666086516 | 0.0016317663 | Be | 0.0350081316 | 0.0000455189 |
| C2H2 | 5.6374376780 | 0.0647961759 | C2H2 | 1.7700199505 | 0.0047449764 |
| C2H4 | 5.8712017976 | 0.4533427056 | C2H4 | 2.0967280411 | 0.2441935689 |
| C2H6 | 5.7771151479 | 0.0935366539 | C2H6 | 2.2770386967 | 0.0067776742 |
| CH2 | 2.9382994304 | 0.0768249378 | CH2 | 0.8563828486 | 0.0080716776 |
| CH2 | 2.7514920039 | 0.0249987287 | CH2 | 0.7864617103 | 0.0014011183 |
| CH3Cl | 7.6238640700 | 0.3160538174 | CH3Cl | 2.3222359454 | 0.0117067068 |
| CH3 | 2.9613790384 | 0.0308869077 | CH3 | 1.0499600172 | 0.0025989978 |
| CH4 | 2.8991746692 | 0.0167518311 | CH4 | 1.2534410879 | 0.0040565147 |
| CH | 2.8801149642 | 0.0285026971 | CH | 0.6323615876 | 0.0011958937 |
| Cl2 | 9.2049628430 | 0.4329592940 | Cl2 | 2.4689803260 | 0.0087148877 |
| ClF | 18.6535852385 | 1.0841356806 | ClF | 5.4733766010 | 0.0358697116 |
| ClO | 15.9917320532 | 0.4743905805 | ClO | 3.7455954039 | 0.0084052310 |
| Cl | 4.5107972815 | 0.0365469076 | Cl | 1.1109637114 | 0.0037441806 |
| CN | 6.3111506488 | 0.0286421038 | CN | 2.0384157705 | 0.0044778941 |
| CO2 | 21.4168484794 | 0.1470078810 | CO2 | 6.3465782442 | 0.0750875586 |
| CO | 12.6347545348 | 0.0840792838 | CO | 3.3332179742 | 0.0071374092 |
| CS | 5.6933223878 | 0.2229620761 | CS | 1.4313845164 | 0.0056034526 |
| C | 2.7555326925 | 0.0096528040 | C | 0.3948178125 | 0.0009312017 |
| F2 | 27.8666039896 | 0.5862432312 | F2 | 8.2505965114 | 0.0192749216 |
| F | 13.6157344746 | 0.0453868884 | F | 3.9077021624 | 0.0047515334 |
| H2CO | 13.4807720034 | 0.2507098917 | H2CO | 3.6466520145 | 0.0280906454 |
| H2O2 | 19.2386065517 | 0.1290106584 | H2O2 | 5.4717402756 | 0.0738831956 |
| H2O | 9.7734909194 | 0.0353955787 | H2O | 2.9039147949 | 0.0054009093 |
| H2S | 3.0445731672 | 0.0485033539 | H2S | 1.0177425450 | 0.0024233065 |
| H3COH | 12.0681704483 | 0.1983655994 | H3COH | 3.9032777719 | 0.0194556334 |
| H3CSH | 5.4593196842 | 0.0710795428 | H3CSH | 2.0602091587 | 0.0140420808 |
| HCl | 4.7318773631 | 0.0884534156 | HCl | 1.3336930551 | 0.0026891159 |
| HCN | 6.5324400169 | 0.0584962800 | HCN | 2.3210157020 | 0.0098303503 |
| HCO | 12.4795992761 | 0.1184051534 | HCO | 3.4014956049 | 0.0098780909 |
| HF | 13.6336168635 | 0.0273235443 | HF | 4.4447993272 | 0.0079686832 |
| HOCl | 21.0465588508 | 1.6546056962 | HOCl | 3.9399144603 | 0.0145241639 |
| H | 0.0096926772 | 0.0000006172 | H | 0.0018478787 | 0.0000001347 |
| Li2 | 0.0413567058 | 0.0004204714 | Li2 | 0.0071372698 | 0.0000155161 |
| LiF | 13.5336669006 | 0.0255991041 | LiF | 4.3113153968 | 0.0266129308 |
| LiH | 0.1161042913 | 0.0001613931 | LiH | 0.0992891351 | 0.0001972801 |
| Li | 0.0094982044 | 0.0002155035 | Li | 0.0009435223 | 0.0000002927 |
| N2H4 | 7.5852332651 | 0.0529960389 | N2H4 | 3.5022325222 | 0.0135003142 |
| N2 | 7.5250942865 | 0.0395462903 | N2 | 2.9100688888 | 0.0095335221 |
| Na2 | 0.0546317711 | 0.0022970924 | Na2 | 0.0125078559 | 0.0000213580 |
| NaCl | 4.6523587646 | 0.0884632260 | NaCl | 1.2823081139 | 0.0067196923 |
| Na | 0.0137537466 | 0.0004807667 | Na | 0.0042856342 | 0.0000018034 |
| NH2 | 3.7938684003 | 0.0181874273 | NH2 | 1.5805687564 | 0.0038447556 |
| NH3 | 3.9666907409 | 0.1133016792 | NH3 | 1.8904140849 | 0.0047380156 |
| NH | 3.6142835108 | 0.0092950350 | NH | 1.2365229242 | 0.0017477589 |
| NO | 13.3463483957 | 0.0873193711 | NO | 3.9621992615 | 0.0281738278 |
| N | 3.4081117947 | 0.0069017398 | N | 0.8636289136 | 0.0015720660 |
| O2 | 19.7494364671 | 0.2403839116 | O2 | 4.9675142034 | 0.0081768805 |
| OH | 10.8642310887 | 0.2947102938 | OH | 2.4980837089 | 0.0040729932 |
| O | 9.7445502091 | 0.0681657324 | O | 2.0387493516 | 0.0022133379 |
| P2 | 2.7500026209 | 0.0317908360 | P2 | 0.9105016278 | 0.0034931496 |
| PH2 | 1.6320295763 | 0.0336595974 | PH2 | 0.6360891339 | 0.0014421041 |
| PH3 | 1.7382224922 | 0.0173219746 | PH3 | 0.7982280987 | 0.0025316860 |
| P | 1.4254420430 | 0.0252257517 | P | 0.2809197810 | 0.0004154773 |
| S2 | 5.3947874748 | 0.4850793588 | S2 | 1.5555925956 | 0.0057718894 |
| Si2H6 | 1.9141868951 | 0.0560793208 | Si2H6 | 1.1947745026 | 0.0131643402 |
| Si2 | 1.3003837558 | 0.0157615579 | Si2 | 0.3948540444 | 0.0017225707 |
| SiH2 | 1.0894188632 | 0.0250724171 | SiH2 | 0.4307049579 | 0.0009341502 |
| SiH2 | 0.8451447980 | 0.0164776674 | SiH2 | 0.3912535725 | 0.0018549300 |
| SiH3 | 0.9604247168 | 0.0070545989 | SiH3 | 0.5506581315 | 0.0015780068 |
| SiH4 | 1.0840222005 | 0.0063374925 | SiH4 | 0.6997212986 | 0.0035000895 |
| SiO | 11.0743823117 | 0.1902978044 | SiO | 2.8755054694 | 0.0091620047 |
| Si | 0.6795415200 | 0.0080608356 | Si | 0.1380465805 | 0.0005116223 |
| SO2 | 23.6753193588 | 0.5031588795 | SO2 | 6.3783129086 | 0.0508940638 |
| SO | 12.6434406516 | 0.1640792739 | SO | 3.4402987319 | 0.0211805254 |
| S | 2.9673605035 | 0.0773723120 | S | 0.6227251018 | 0.0014455600 |
Added table for F2
2020-07-30 12:25:36 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
*** cc-pVTZ, ccECP
**** ExFCI : 4.73
**** $\mu=1/2$
***** TODO CIPSI : RUNNING
***** TODO QMC
Add figures
2020-07-20 19:05:15 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
** Overlap with Jastrow optimized wf
*** H2O
Parameters of the Jastrow:
a r_{12} / (1 + b r_{12})
p r_{12}^2 / (1 + p r_{12}^2)
a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453
p_H = 0.3467 p_O = 1.1485 (energy minimization)
Overlap
2020-07-18 01:36:59 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Overlap
2020-07-18 01:36:59 +02:00
p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
Add figures
2020-07-20 19:05:15 +02:00
fun.0 <- function(x) ((1.1485 * x) / (1 + 1.1485* x))**2
fun.1 <- function(x) ((0.3467 * x) / (1 + 0.3467* x))**2
Overlap
2020-07-18 01:36:59 +02:00
fun.2 <- function(x) (0.5 * x) / (1 + 0.5*sqrt(pi) * x)
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.1) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
p
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_src
Overlap
2020-07-18 01:36:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
#+RESULTS:
[[file:/tmp/babel-eZHQur/figureK4sYhw.png]]
Optimal mu data
2020-07-13 12:38:20 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output :session *R* :exports both
Add figures
2020-07-20 19:05:15 +02:00
normalize <- function(x) {x / sqrt(sum(x^2))}
Removed F2
2020-08-08 00:51:39 +02:00
FCI <- normalize(scan("fci.dat"))
dH2O <- data.frame(FCI)
dH2O$mu_0 <- normalize(scan("mu00.dat"))
dH2O$mu_025 <- normalize(scan("mu25.dat"))
dH2O$mu_05 <- normalize(scan("mu05.dat"))
dH2O$mu_1 <- normalize(scan("mu10.dat"))
dH2O$mu_2 <- normalize(scan("mu20.dat"))
dH2O$mu_5 <- normalize(scan("mu50.dat"))
dH2O$mu_inf<- normalize(scan("diag.dat"))
dH2O$jast <- normalize(scan("jast.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dH2O$jast)[1]) }
H2O <- apply(dH2O,2,overlap)
H2O
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_src
Optimal mu data
2020-07-13 12:38:20 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
#+begin_example
Optimal mu data
2020-07-13 12:38:20 +02:00
add missing figures
2020-07-23 02:16:31 +02:00
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Add figures
2020-07-20 19:05:15 +02:00
FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
Removed F2
2020-08-08 00:51:39 +02:00
0.9908628 0.9875157 0.9885532 0.9918674 0.9943390 0.9926737 0.9906157 0.9899355
Add figures
2020-07-20 19:05:15 +02:00
jast
1.0000000
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_example
Removed F2
2020-08-08 00:51:39 +02:00
**** DMC energies
#+NAME:tab-h2o-200
| Mu | E | Error |
|------+----------------+--------------|
| 0.00 | -17.2537075442 | 0.0003272719 |
| 0.25 | -17.2540586404 | 0.0002976313 |
| 0.50 | -17.2550687726 | 0.0002976167 |
| 1.00 | -17.2552742178 | 0.0002854467 |
| 2.00 | -17.2529369035 | 0.0002926223 |
| 5.00 | -17.2501268640 | 0.0003236742 |
| Inf | -17.2492453661 | 0.0003067415 |
| | | |
17.2550782462 +/- 0.0002578873
#+begin_src R :results output :session *R* :exports both :var data=tab-h2o-200
data
#+end_src
#+RESULTS:
:
: Mu E Error
: 1 0.00 -17.25371 0.0003272719
: 2 0.25 -17.25406 0.0002976313
: 3 0.50 -17.25507 0.0002976167
: 4 1.00 -17.25527 0.0002854467
: 5 2.00 -17.25294 0.0002926223
: 6 5.00 -17.25013 0.0003236742
: 7 Inf -17.24925 0.0003067415
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* :var data=tab-h2o-200
Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf)
data$X <- Mu/(Mu+1.)
data$X[7] <- 1.
Mu <- as.character(Mu)
Mu[7] <- TeX("$\\infty$")
H2O.spline_int <- as.data.frame(spline(data$X, data$E, n=101))
p <- ggplot()
p <- p + geom_point(aes(x=X,y=data$E), color='blue')
p <- p + geom_line(data = H2O.spline_int, aes(x=x, y=y))
p <- p + geom_errorbar(aes(x=X, y=data$E, ymin=data$E - data$Error, ymax=data$E + data$Error), width=.2
, position=position_dodge(0.05))
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=Mu)
p <- p + scale_y_continuous(name = TeX("E_{DMC}"))
p <- p + theme(text = element_text(size = 20, family="Times") )
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figureDoO3ml.png]]
*** F2
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
Parameters of the Jastrow:
a r_{12} / (1 + b r_{12})
p r_{12}^2 / (1 + p r_{12}^2)
Removed F2
2020-08-08 00:51:39 +02:00
a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453
p_F = 1.1900 (energy minimization)
Push for manu
2020-07-31 18:01:42 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Push for manu
2020-07-31 18:01:42 +02:00
p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
Removed F2
2020-08-08 00:51:39 +02:00
fun.0 <- function(x) ((1.1900 * x) / (1 + 1.1900* x))**2
fun.2 <- function(x) (0.5 * x) / (1 + 0.8862 * x)
Push for manu
2020-07-31 18:01:42 +02:00
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
p
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_src
Push for manu
2020-07-31 18:01:42 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
Removed F2
2020-08-08 00:51:39 +02:00
[[file:/tmp/babel-eZHQur/figuregm2hT1.png]]
Push for manu
2020-07-31 18:01:42 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output :session *R* :exports both
Push for manu
2020-07-31 18:01:42 +02:00
normalize <- function(x) {x / sqrt(sum(x^2))}
Removed F2
2020-08-08 00:51:39 +02:00
FCI <- normalize(scan("F2_fci.dat"))
dF2 = data.frame(FCI)
dF2$mu_0 <- normalize(scan("F2_mu00.dat"))
dF2$mu_025 <- normalize(scan("F2_mu02.dat"))
dF2$mu_05 <- normalize(scan("F2_mu05.dat"))
dF2$mu_1 <- normalize(scan("F2_mu10.dat"))
dF2$mu_2 <- normalize(scan("F2_mu20.dat"))
dF2$mu_5 <- normalize(scan("F2_mu50.dat"))
dF2$mu_inf<- normalize(scan("F2_diag.dat"))
dF2$jast <- normalize(scan("F2_jast.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dF2$jast)[1]) }
F2 <- apply(dF2,2,overlap)
F2
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_src
Push for manu
2020-07-31 18:01:42 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
#+begin_example
Push for manu
2020-07-31 18:01:42 +02:00
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
Removed F2
2020-08-08 00:51:39 +02:00
FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
0.9973656 0.9684951 0.9719259 0.9821996 0.9934597 0.9972475 0.9978171 0.9973656
jast
1.0000000
#+end_example
*** F2 optimal
Parameters of the Jastrow:
a r_{12} / (1 + b r_{12})
p r_{12}^2 / (1 + p r_{12}^2)
a = 1/2 b = 1.3557
p_F = 0.8081 (energy minimization)
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
fun.0 <- function(x) ((0.8081 * x) / (1 + 0.8081* x))**2
fun.2 <- function(x) (0.5 * x) / (1 + 1.3557 * x)
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-sCda1y/figure1PMb0r.png]]
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
#+begin_src R :results output :session *R* :exports both
normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(scan("F2_fci.dat"))
dF2 = data.frame(FCI)
dF2$mu_0 <- normalize(scan("F2_mu00.dat"))
dF2$mu_025 <- normalize(scan("F2_mu02.dat"))
dF2$mu_05 <- normalize(scan("F2_mu05.dat"))
dF2$mu_1 <- normalize(scan("F2_mu10.dat"))
dF2$mu_2 <- normalize(scan("F2_mu20.dat"))
dF2$mu_5 <- normalize(scan("F2_mu50.dat"))
dF2$mu_inf<- normalize(scan("F2_diag.dat"))
dF2$jast <- normalize(scan("F2_jastopt.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dF2$jast)[1]) }
F2opt <- apply(dF2,2,overlap)
F2opt
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_src
R scripts and data
2020-07-13 02:23:59 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
#+begin_example
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
Read 200 items
FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
0.9985079 0.9684980 0.9722671 0.9834621 0.9953808 0.9987209 0.9989324 0.9985079
jast
1.0000000
#+end_example
*** C2
Parameters of the Jastrow:
a r_{12} / (1 + b r_{12})
p r_{12}^2 / (1 + p r_{12}^2)
a = 1/2 b = 1.3820
p_C = 0.4855 (energy minimization)
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x))
fun.0 <- function(x) ((0.4855 * x) / (1 + 0.4855* x))**2
fun.2 <- function(x) (0.5 * x) / (1 + 1.3820 * x)
p <- p + stat_function(fun = fun.0) + xlim(0,5)
p <- p + stat_function(fun = fun.2) + xlim(0,5)
R scripts and data
2020-07-13 02:23:59 +02:00
p
Removed F2
2020-08-08 00:51:39 +02:00
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figurezFn91G.png]]
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
2020-08-08 00:51:39 +02:00
#+begin_src R :results output :session *R* :exports both
normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(scan("c2_fci.dat"))
dC2 = data.frame(FCI)
dC2$mu_0 <- normalize(scan("c2_0.00.dat"))
dC2$mu_025 <- normalize(scan("c2_0.25.dat"))
dC2$mu_05 <- normalize(scan("c2_0.50.dat"))
#dC2$mu_75 <- normalize(scan("c2_0.75.dat"))
dC2$mu_1 <- normalize(scan("c2_1.00.dat"))
dC2$mu_2 <- normalize(scan("c2_2.00.dat"))
dC2$mu_5 <- normalize(scan("c2_5.00.dat"))
dC2$mu_inf<- normalize(scan("c2_inf.dat"))
dC2$jast <- normalize(scan("c2_jast.dat"))
overlap <- function(x) {x <- abs(crossprod(x,dC2$jast)[1]) }
C2 <- apply(dC2,2,overlap)
C2
#+end_src
Removed gnuplot in data
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#+RESULTS:
Removed F2
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#+begin_example
Moustache
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Removed F2
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Read 200 items
R scripts and data
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Removed F2
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Read 200 items
R scripts and data
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Removed F2
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Read 200 items
R scripts and data
2020-07-13 02:23:59 +02:00
Removed F2
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Read 200 items
R scripts and data
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Removed F2
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Read 200 items
Read 200 items
Read 200 items
Read 200 items
Read 200 items
R scripts and data
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Removed F2
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FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
0.9923154 0.8819829 0.9305360 0.9670129 0.9922785 0.9946632 0.9942313 0.9939448
jast
1.0000000
#+end_example
*** Plot
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf)
X <- Mu/(Mu+1.)
X[7] <- 1.
H2O_FCI <- H2O["FCI"]
F2_FCI <- F2["FCI"]
C2_FCI <- C2["FCI"]
H2O <- subset(H2O, names(H2O) != "jast" & names(H2O) != "FCI")
F2 <- subset(F2 , names(F2 ) != "jast" & names(F2 ) != "FCI")
C2 <- subset(C2 , names(C2 ) != "jast" & names(C2 ) != "FCI")
F2opt <- subset(F2opt , names(F2opt) != "jast" & names(F2opt) != "FCI")
ov = data.frame(Mu, X, H2O, F2, F2opt, C2)
print(ov)
Mu <- as.character(Mu)
Mu[7] <- TeX("$\\infty$")
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H2O.spline_int <- as.data.frame(spline(ov$"X", ov$"H2O", n=101))
F2.spline_int <- as.data.frame(spline(ov$"X", ov$"F2", n=101))
C2.spline_int <- as.data.frame(spline(ov$"X", ov$"C2", n=101))
F2opt.spline_int <- as.data.frame(spline(ov$"X", ov$"F2opt", n=101))
R scripts and data
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Removed F2
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p <- ggplot()
p <- p + geom_point(aes(x=X,y=F2), color='red')
p <- p + geom_point(aes(x=X,y=H2O), color='blue')
p <- p + geom_point(aes(x=X,y=C2), color='green')
#p <- p + geom_point(aes(x=X,y=F2opt), color='green')
p <- p + geom_line(data = F2.spline_int, aes(x=x, y=y, colour='a'))
p <- p + geom_line(data = H2O.spline_int, aes(x=x, y=y, colour='b'))
p <- p + geom_line(data = C2.spline_int, aes(x=x, y=y, colour='c'))
#p <- p + geom_line(data = F2opt.spline_int, aes(x=x, y=y, colour='c'))
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=Mu)
p <- p + scale_y_continuous(name = TeX("Overlap"),
limits=c(0.965, 1.))
p <- p + scale_colour_manual(name = 'Molecule', guide='legend',
values =c('c'='green', 'b'='blue','a'='red'),
labels = c(expression(F[2]), expression(H[2]*O), expression(C[2]) ))
p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.85, .15))
p
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#+end_src
R scripts and data
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#+RESULTS:
[[file:/tmp/babel-eZHQur/figurevX2urq.png]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/overlap.pdf", family="Times", width=8, height=5)
R scripts and data
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p
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dev.off()
#+end_src
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Removed F2
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#+RESULTS:
:
: png
: 2
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
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** Fraction of determinants
Table
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#+begin_src R :results output :exports both :session *R*
Single graph for MADs
2020-07-22 15:03:45 +02:00
methods <- levels(raw_data$Method)
molecules <- levels(raw_data$Molecule)
basis_sets <- levels(raw_data$Basis)
raw_data$"NdetFraction" <- NA
for (method in methods) {
for (basis in basis_sets) {
for (mol in molecules)
{
fraction = list()
row_ids <- which(raw_data$Method == method & raw_data$Basis == basis & raw_data$Molecule == mol )
NdetFCI_index <- intersect(which(raw_data$Mu == "inf"), row_ids)
if (length(NdetFCI_index) > 0) {
NdetFCI <- raw_data$Ndet[NdetFCI_index]
raw_data$"NdetFraction"[row_ids] <- raw_data$"Ndet"[row_ids]/NdetFCI * 100.
}
}
Table
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}
}
Removed gnuplot in data
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#+end_src
Table
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#+RESULTS:
Table
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Removed F2
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** Figure energy F2
#+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == "F2" & Mu != "opt"))
vdz = data["Mu"]
vdz$"Mu" <- as.numeric(levels(factor(data$"Mu")))
vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.)
vdz$"E" = data$"TotalEnergy"
vdz$"E.lo" = data$"TotalEnergy" - data$"TotalEnergyErr"
vdz$"E.hi" = data$"TotalEnergy" + data$"TotalEnergyErr"
vdz$"Ndet" = data$"Ndet"
vdz$"Basis" = "DZ"
vdz$"X"[7] <- 1.
vdz$"Mu"[7] <- TeX("$\\infty$")
vdz.spline_int <- as.data.frame(spline(vdz$"X", vdz$"E", n=101))
breaks <- vdz$"X"
labels <- vdz$"Mu"
labels[7] <- TeX("$\\infty$")
d <- vdz
p <- ggplot(d, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill="red"))
p <- p + geom_smooth(span=.75, se=FALSE, color='darkgrey', show.legend=FALSE )
p <- p + geom_ribbon(alpha=0.5, show.legend = FALSE)
p <- p + geom_point(show.legend=FALSE )
p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=breaks, labels=labels)
p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-48.45,-48.42,0.005))
p <- p + theme(text = element_text(size = 20, family="Times"))
p
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figurelfrK3p.png]]
#+begin_src R :results output :session *R* :exports both
vdz
pdf("../Manuscript/f2-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()
#+end_src
#+RESULTS:
#+begin_example
Mu X
889 expression(0, 0.25, 0.5, 1, 2, 5, paste("", "", infinity, "")) 0.0000000
956 <NA> 0.2000000
1023 <NA> 0.3333333
1090 <NA> 0.5000000
1157 <NA> 0.6666667
1224 <NA> 0.8333333
1291 <NA> 1.0000000
E E.lo E.hi Ndet Basis
889 -48.41951 -48.41995 -48.41907 23 DZ
956 -48.42197 -48.42239 -48.42155 8 DZ
1023 -48.42486 -48.42568 -48.42403 1743 DZ
1090 -48.43245 -48.43273 -48.43216 11952 DZ
1157 -48.44106 -48.44179 -48.44033 829438 DZ
1224 -48.44532 -48.44737 -48.44327 5326459 DZ
1291 -48.43758 -48.44037 -48.43479 8302442 DZ
Warning message:
In format.data.frame(x, digits = digits, na.encode = FALSE) :
corrupt data frame: columns will be truncated or padded with NAs
`geom_smooth()` using method = 'loess' and formula 'y ~ x'
null device
1
#+end_example
Removed gnuplot in data
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** Figure MAD R DZ
#+begin_src R :results output :session *R* :exports both
Moustache
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data <- data.frame(ref["Molecule"])
Removed gnuplot in data
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data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & AtomizationEnergy != 0.))
Moustache
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aggregate(ae.diff~Mu, na.omit(data), mad)
Removed gnuplot in data
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#+end_src
Moustache
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Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
:
: Mu ae.diff
: 1 0.00 4.762860
: 2 0.25 4.163595
: 3 0.50 3.879716
: 4 1.00 5.598989
: 5 2.00 6.179061
: 6 5.00 6.401955
: 7 inf 7.631149
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Moustache
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fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)
R scripts and data
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labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") )
labels[7] <- TeX(labels[7])
Optimal mu data
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labels[8] <- "Optimal"
Moustache
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p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"), labels=labels)
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20)
p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p
Removed gnuplot in data
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#+end_src
Moustache
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Removed gnuplot in data
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#+RESULTS:
[[file:/tmp/babel-eZHQur/figure959mC9.png]]
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
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#+begin_src R :results output :session *R* :exports both
Moustache
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pdf("../Manuscript/g2-dmc-dz.pdf", family="Times", width=8, height=5)
p
dev.off()
Removed gnuplot in data
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#+end_src
Overlap
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Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
:
: null device
: 1
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
** Figure MAD R TZ
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output :session *R* :exports both
Moustache
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data <- data.frame(ref["Molecule"])
Removed gnuplot in data
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data <- subset(raw_data, (Method == "DMC" & Basis == "VTZ-BFD" & AtomizationEnergy != 0.))
Moustache
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aggregate(ae.diff~Mu, na.omit(data), mad)
Removed gnuplot in data
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#+end_src
Moustache
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Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
:
: Mu ae.diff
: 1 0.00 3.518005
: 2 0.25 3.390018
: 3 0.50 2.459888
: 4 1.00 4.383593
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Moustache
2020-06-26 15:19:33 +02:00
fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)
labels <- as.character(c("0.00", "0.25", "0.50", "1.00" ) )
p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"),
Overlap
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breaks=c("0", "0.25", "0.5", "1" ), labels=labels)
Moustache
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p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20)
p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p
Removed gnuplot in data
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#+end_src
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
[[file:/tmp/babel-cHKMq8/figurebHUlqc.png]]
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output :session *R* :exports both
Moustache
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pdf("../Manuscript/g2-dmc-tz.pdf", family="Times", width=8, height=5)
p
dev.off()
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_src
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
:
: null device
: 1
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
** Figure MAD R QZ
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output :session *R* :exports both
Moustache
2020-06-26 15:19:33 +02:00
data <- data.frame(ref["Molecule"])
Removed gnuplot in data
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data <- subset(raw_data, (Method == "DMC" & Basis == "VQZ-BFD" & AtomizationEnergy != 0.))
Moustache
2020-06-26 15:19:33 +02:00
aggregate(ae.diff~Mu, na.omit(data), mad)
Removed gnuplot in data
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#+end_src
Moustache
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Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
:
: Mu ae.diff
: 1 0.00 3.161299
: 2 0.25 2.899334
: 3 0.50 2.064813
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
Moustache
2020-06-26 15:19:33 +02:00
fill <- "#4271AE"
line <- "#1F3552"
d = data[c("Mu","ae.diff","Molecule")]
d$Mu <- factor(d$Mu)
p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
p <- p + scale_x_discrete(name=TeX("$\\mu$"),
Overlap
2020-07-18 01:36:59 +02:00
breaks=c("0", "0.25", "0.5" ),
labels=as.character(c("0.00", "0.25", "0.50" ) ))
Moustache
2020-06-26 15:19:33 +02:00
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
p <- p + geom_boxplot(fill = fill, colour = line, alpha = 0.7, outlier.colour = "#1F3552", outlier.shape = 20)
p <- p + geom_jitter(width=0.05,size=2.,aes(color=Molecule), show.legend=FALSE)
p <- p + theme(text = element_text(size = 20, family="Times"))
p
Removed gnuplot in data
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#+end_src
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
[[file:/tmp/babel-cHKMq8/figureZUK13c.png]]
#+begin_src R :results output :session *R* :exports both
Moustache
2020-06-26 15:19:33 +02:00
pdf("../Manuscript/g2-dmc-qz.pdf", family="Times", width=8, height=5)
p
dev.off()
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+end_src
Moustache
2020-06-26 15:19:33 +02:00
Removed gnuplot in data
2020-08-03 20:05:54 +02:00
#+RESULTS:
:
: null device
: 1
Moustache
2020-06-26 15:19:33 +02:00
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