RSDFT-CIPSI-QMC/Data/RSDFT-CIPSI.org

Taming the fixed-node error in diffusion Monte Carlo via range separation

• Links to the codes
• Gaussian-1 set calculations
  • Geometries
    • BeH
    • Be
    • C2H2
    • C2H4
    • C2H6
    • CH2_1A1
    • CH2_3B1
    • CH3Cl
    • CH3
    • CH4
    • CH
    • Cl2
    • ClF
    • ClO
    • Cl
    • CN
    • CO2
    • CO
    • CS
    • C
    • F2
    • F
    • H2CO
    • H2O2
    • H2O
    • H2S
    • H3COH
    • H3CSH
    • HCl
    • HCN
    • HCO
    • HF
    • HOCl
    • H
    • Li2
    • LiF
    • LiH
    • Li
    • N2H4
    • N2
    • Na2
    • NaCl
    • Na
    • NH2
    • NH3
    • NH
    • NO
    • N
    • O2
    • OH
    • O
    • P2
    • PH2
    • PH3
    • P
    • S2
    • Si2H6
    • Si2
    • SiH2_1A1
    • SiH2_3B1
    • SiH3
    • SiH4
    • SiO
    • Si
    • SO2
    • SO
    • S
  • Basis sets
    • VDZ-BFD
      • H
      • Li
      • Be
      • C
      • N
      • O
      • F
      • Na
      • Si
      • P
      • S
      • Cl
    • VTZ-BFD
      • H
      • Li
      • Be
      • C
      • N
      • O
      • F
      • Na
      • Si
      • P
      • S
      • Cl
    • VQZ-BFD
      • H
      • Li
      • Be
      • C
      • N
      • O
      • F
      • Na
      • Si
      • P
      • S
      • Cl
  • Pseudopotentials
    • H
    • Li
    • Be
    • C
    • N
    • O
    • F
    • Na
    • Si
    • P
    • S
    • Cl
  • Python functions to compute MAE, MSE and RMSE
  • VDZ-BFD
    • CCSD(T)
    • DFT
      • PBE
      • BLYP
      • PBE0
      • B3LYP
    • $\mu=0$
      • CIPSI
      • DMC
    • $\mu=1/4$
      • CIPSI
      • DMC
    • $\mu=1/2$
      • CIPSI
      • DMC without Jastrow
      • DMC
    • $\mu=1$
      • CIPSI
      • DMC
    • $\mu=2$
      • CIPSI
      • DMC
    • $\mu=5$
      • CIPSI
      • DMC
    • FCI
      • CIPSI
      • DMC
    • Optimal mu
      • DMC
  • VTZ-BFD
    • CCSD(T)
    • DFT
      • PBE
      • BLYP
      • PBE0
      • B3LYP
    • $\mu=0$
      • CIPSI
      • DMC
    • $\mu=1/4$
      • CIPSI
      • DMC
    • $\mu=1/2$
      • CIPSI
      • DMC without Jastrow
      • DMC
    • $\mu=1$
      • CIPSI
      • DMC
    • FCI
      • CIPSI
  • VQZ-BFD
    • CCSD(T)
    • DFT
      • PBE
      • BLYP
      • PBE0
      • B3LYP
    • $\mu=0$
      • CIPSI
      • DMC
    • $\mu=1/4$
      • CIPSI
      • DMC
    • $\mu=1/2$
      • CIPSI
      • DMC
    • FCI
      • CIPSI
  • Python code to export Data in csv format
• Data for plots
  • Initialize R packages
  • Read csv
  • Figure 2 (H₂O)
  • Comparision with Jastrow optimized wf
    • Overlap
    • DMC energies
  • On-top pair density
  • One-body density
  • Optimal mu
  • Figure MAD DZ TZ QZ
  • Figure Ndet DZ TZ QZ

Links to the 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

Gaussian-1 set calculations

Geometries

Geometries are given in Angstrom, and taken from the NIST "Computational Chemistry Comparison and Benchmark DataBase" http://cccbdb.nist.gov/

BeH

2
BeH  Mult: 2 symmetry: 5
Be    0.0    0.0    0.0
H    0.0    0.0    1.3426

Be

1
Be  Mult: 1 symmetry: 4
Be    0.0    0.0    0.0

C2H2

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

C2H4

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

C2H6

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

CH2_1A1

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

CH2_3B1

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

CH3Cl

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

CH3

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

CH4

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

CH

2
CH  Mult: 2 symmetry: 7
C    0.0    0.0    0.0
H    0.0    0.0    1.1199

Cl2

2
Cl2  Mult: 1 symmetry: 34
Cl    0.0    0.0    0.0
Cl    0.0    0.0    1.9879

ClF

2
ClF  Mult: 1 symmetry: 26
Cl    0.0    0.0    1.6283
F    0.0    0.0    0.0

ClO

2
ClO  Mult: 2 symmetry: 25
Cl    0.0    0.0    1.5696
O    0.0    0.0    0.0

Cl

1
Cl  Mult: 2 symmetry: 17
Cl    0.0    0.0    0.0

CN

2
CN  Mult: 2 symmetry: 13
C    0.0    0.0    0.0
N    0.0    0.0    1.1718

CO2

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

CO

2
CO  Mult: 1 symmetry: 14
C    0.0    0.0    0.0
O    0.0    0.0    1.1282

CS

2
CS  Mult: 1 symmetry: 22
C    0.0    0.0    0.0
S    0.0    0.0    1.5349

C

1
C  Mult: 3 symmetry: 6
C    0.0    0.0    0.0

F2

2
F2  Mult: 1 symmetry: 18
F    0.0    0.0    0.0
F    0.0    0.0    1.4119

F

1
F  Mult: 2 symmetry: 9
F    0.0    0.0    0.0

H2CO

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

H2O2

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

H2O

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

H2S

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

H3COH

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

H3CSH

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

HCl

2
HCl  Mult: 1 symmetry: 18
Cl    0.0    0.0    0.0
H    0.0    0.0    1.2746

HCN

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

HCO

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

HF

2
HF  Mult: 1 symmetry: 10
F    0.0    0.0    0.0
H    0.0    0.0    0.9168

HOCl

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

H

1
H  Mult: 2 symmetry: 1
H    0.0    0.0    0.0

Li2

2
Li2  Mult: 1 symmetry: 6
Li    0.0    0.0    0.0
Li    0.0    0.0    2.673

LiF

2
LiF  Mult: 1 symmetry: 12
F    0.0    0.0    0.0
Li    0.0    0.0    1.5639

LiH

2
LiH  Mult: 1 symmetry: 4
H    0.0    0.0    1.5949
Li    0.0    0.0    0.0

Li

1
Li  Mult: 2 symmetry: 3
Li    0.0    0.0    0.0

N2H4

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

N2

2
N2  Mult: 1 symmetry: 14
N    0.0    0.0    0.5488
N    0.0    0.0    -0.5488

Na2

2
Na2  Mult: 1 symmetry: 22
Na    0.0    0.0    0.0
Na    0.0    0.0    3.0789

NaCl

2
NaCl  Mult: 1 symmetry: 28
Cl    0.0    0.0    2.3608
Na    0.0    0.0    0.0

Na

1
Na  Mult: 2 symmetry: 11
Na    0.0    0.0    0.0

NH2

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

NH3

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

NH

2
NH  Mult: 3 symmetry: 8
H    0.0    0.0    1.0362
N    0.0    0.0    0.0

NO

2
NO  Mult: 2 symmetry: 15
N    0.0    0.0    1.1508
O    0.0    0.0    0.0

N

1
N  Mult: 4 symmetry: 7
N    0.0    0.0    0.0

O2

2
O2  Mult: 3 symmetry: 16
O    0.0    0.0    0.0
O    0.0    0.0    1.2075

OH

2
OH  Mult: 2 symmetry: 9
H    0.0    0.0    0.9697
O    0.0    0.0    0.0

O

1
O  Mult: 3 symmetry: 8
O    0.0    0.0    0.0

P2

2
P2  Mult: 1 symmetry: 30
P    0.0    0.0    0.0
P    0.0    0.0    1.8934

PH2

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

PH3

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

P

1
P  Mult: 4
P    0.0    0.0    0.0

S2

2
S2  Mult: 3
S    0.0    0.0    0.0
S    0.0    0.0    1.8892

Si2H6

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

Si2

2
Si2  Mult: 3
Si    0.0    0.0    0.0
Si    0.0    0.0    2.246

SiH2_1A1

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

SiH2_3B1

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

SiH3

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

SiH4

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

SiO

2
SiO  Mult: 1
O    0.0    0.0    1.5097
Si    0.0    0.0    0.0

Si

1
Si  Mult: 3
Si    0.0    0.0    0.0

SO2

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

SO

2
SO  Mult: 3
O    0.0    0.0    1.4811
S    0.0    0.0    0.0

S

1
S  Mult: 3
S    0.0    0.0    0.0

for i in ~/G2/XYZ/*.xyz
do
printf "*** $(basename $i)\n#+begin_example\n$(cat $i)\n#+end_example\n\n"
done

Basis sets

Taken from http://www.burkatzki.com/pseudos/index.2.html

VDZ-BFD

H

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

Li

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

Be

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

C

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

N

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

O

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

F

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

Na

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

Si

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

P

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

S

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

Cl

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

VTZ-BFD

H

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

Li

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

Be

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

C

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

N

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

O

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

F

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

Na

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

Si

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

P

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

S

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

Cl

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

VQZ-BFD

H

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

Li

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

Be

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

C

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

N

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

O

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

F

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

Na

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

Si

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

P

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

S

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

Cl

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

Pseudopotentials

Taken from http://www.burkatzki.com/pseudos/index.2.html

H

H GEN 0 0
3
1.00000000 1 4.47692410
4.47692410 3 2.97636451
-4.32112340 2 3.01841596

Li

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

Be

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

C

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

N

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

O

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

F

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

Na

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

Si

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

P

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

S

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

Cl

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

Python functions to compute MAE, MSE and RMSE

VDZ-BFD

CCSD(T)

	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

DFT

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
NO	-25.930965	0.249132	0.244500	2.906368
Na2	-0.388094	0.029199	0.026800	1.505153
NaCl	-15.269819	0.148259	0.157400	-5.735881
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
SO	-26.202316	0.194186	0.200700	-4.087746
SO2	-42.278179	0.373314	0.414400	-25.781815
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
		5.02	-3.70	6.04

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
CH	-6.039336	0.133992	0.133900	0.057494
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
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
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
HCl	-15.573480	0.161636	0.171000	-5.876015
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
Na2	-0.382275	0.031458	0.026800	2.922856
NaCl	-15.239428	0.147326	0.157400	-6.321734
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
SO	-26.160130	0.182716	0.200700	-11.284931
SO2	-42.216285	0.347216	0.414400	-42.158747
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
		9.53	-9.21	7.91

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
CH	-6.051735	0.131158	0.133900	-1.720354
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
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
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
HCl	-15.610641	0.162814	0.171000	-5.136966
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
Na2	-0.388297	0.029211	0.026800	1.512975
NaCl	-15.275186	0.147246	0.157400	-6.371465
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
SO	-26.187489	0.173431	0.200700	-17.111743
SO2	-42.244171	0.332133	0.414400	-51.623428
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
		11.20	-10.98	8.68

B3LYP

	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
CH	-6.065520	0.133856	0.133900	-0.027889
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
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
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
HCl	-15.620958	0.162609	0.171000	-5.265529
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
Na2	-0.390663	0.032439	0.026800	3.538531
NaCl	-15.286310	0.149102	0.157400	-5.207230
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
SO	-26.211855	0.171481	0.200700	-18.335010
SO2	-42.286626	0.326044	0.414400	-55.444250
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
		11.27	-10.98	9.59

$\mu=0$

CIPSI

	e_cal	ae_cal	ae_nr	ae_diff	Ndet
	Hartree	Hartree	Hartree	kcal/mol
Be	-0.993248				7
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
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
		4.53	-1.66	5.91

DMC

	Total E	Delta E			Reference	Error		Ndet
	Hartree	Hartree			Hartree	kcal/mol
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
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
	4.61	0.34	-3.62	5.30	0.09

$\mu=1/4$

CIPSI

	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
		5.55	-4.66	5.52

DMC

	Total E		Delta E		Reference	Error		Ndet
	Hartree		Hartree		Hartree	kcal/mol
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
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
	4.04	0.37	-3.13	4.88	0.10

$\mu=1/2$

CIPSI

	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

DMC without Jastrow

	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
CH	-6.056035	0.000123	0.133695	0.000138	0.133900	-0.128821	0.086597
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
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
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
HCl	-15.619019	0.000217	0.169451	0.000298	0.171000	-0.971823	0.186909
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
Na2	-0.391012	0.000017	0.026941	0.000032	0.026800	0.088254	0.020137
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
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
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

DMC

	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
	3.74	0.35	-3.53	4.03	0.23

$\mu=1$

CIPSI

	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
		17.07	-16.92	9.83

DMC

	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
	5.42	0.29	-5.14	4.55	0.03

$\mu=2$

CIPSI

	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

DMC

	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
	5.98	0.83	-5.91	4.79	0.71

$\mu=5$

CIPSI

	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

DMC

	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
	6.18	0.84	-6.13	4.87	0.55

FCI

CIPSI

	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

DMC

	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	31953
SiH2_3B1	-4.974331	0.000249	0.209203	0.000258	0.210000	-0.499925	0.161639	26570
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
	7.38	1.08	-7.38	5.67	0.68

Optimal mu

DMC

	Total E		Delta E		Reference	Error
	Hartree		Hartree		Hartree	kcal/mol
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
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
	5.85	1.75	-5.63	4.79	1.11

VTZ-BFD

CCSD(T)

	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
CH	-6.056141	0.129627	0.133900	-2.681602
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
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
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
HCl	-15.609599	0.165158	0.171000	-3.665860
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
Na2	-0.390139	0.026540	0.026800	-0.163335
NaCl	-15.275523	0.148325	0.157400	-5.694556
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
SO	-26.182182	0.184931	0.200700	-9.895046
SO2	-42.259095	0.379640	0.414400	-21.811970
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
		9.11	-9.10	5.55

DFT

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
CH	-6.051717	0.135139	0.133900	0.777688
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
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
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
HCl	-15.608881	0.167227	0.171000	-2.367787
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
Na2	-0.393856	0.018882	0.026800	-4.968665
NaCl	-15.278649	0.146967	0.157400	-6.546793
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
SO	-26.225336	0.212184	0.200700	7.206144
SO2	-42.334579	0.421631	0.414400	4.537734
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
		4.57	1.00	5.32

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
CH	-6.042774	0.135595	0.133900	1.063769
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
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
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
HCl	-15.578024	0.163615	0.171000	-4.634269
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
Na2	-0.387892	0.021306	0.026800	-3.447793
NaCl	-15.248963	0.146404	0.157400	-6.900326
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
SO	-26.183279	0.199872	0.200700	-0.519508
SO2	-42.274016	0.394998	0.414400	-12.174640
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
		5.58	-4.44	5.80

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
CH	-6.053762	0.132501	0.133900	-0.878119
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
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
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
HCl	-15.614960	0.165061	0.171000	-3.726559
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
Na2	-0.394033	0.018873	0.026800	-4.974234
NaCl	-15.283835	0.145782	0.157400	-7.290276
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
SO	-26.211842	0.193207	0.200700	-4.701706
SO2	-42.303546	0.384565	0.414400	-18.721908
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
		6.40	-5.78	5.49

B3LYP

	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
CH	-6.068218	0.135393	0.133900	0.936957
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
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
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
HCl	-15.625330	0.164831	0.171000	-3.871087
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
Na2	-0.396296	0.022136	0.026800	-2.926456
NaCl	-15.295499	0.148166	0.157400	-5.794155
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
SO	-26.235507	0.190348	0.200700	-6.495673
SO2	-42.346045	0.377809	0.414400	-22.961482
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
		7.27	-5.77	6.63

$\mu=0$

CIPSI

	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
		6.31	0.91	7.93

DMC

	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
	3.52	0.19	-1.03	4.39	0.04

$\mu=1/4$

CIPSI

	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
		4.58	1.06	5.72

DMC

	Total E		Delta E		Reference	Error		Ndet
	Hartree		Hartree		Hartree	kcal/mol
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
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
	3.39	0.77	-0.59	4.44	0.34

$\mu=1/2$

CIPSI

	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
		6.77	-6.71	4.56

DMC without Jastrow

	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
CH	-6.056925	0.000143	0.133954	0.000155	0.133900	0.033677	0.097047
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
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
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
HCl	-15.623938	0.000347	0.170638	0.000405	0.171000	-0.226874	0.254259
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
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
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
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
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

DMC

	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
	2.46	0.18	-1.72	3.02	0.06

$\mu=1$

CIPSI

	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
		9.06	-9.06	5.88

DMC

	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
	4.38	0.94	-4.24	5.11	0.31

FCI

CIPSI

	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

VQZ-BFD

CCSD(T)

	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
CH	-6.063322	0.131782	0.133900	-1.329284
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
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
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
HCl	-15.635201	0.168679	0.171000	-1.456303
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
Na2	-0.390679	0.026719	0.026800	-0.050912
NaCl	-15.302335	0.153750	0.157400	-2.290587
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
SO	-26.220100	0.195325	0.200700	-3.372844
SO2	-42.326303	0.404308	0.414400	-6.332828
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
		4.52	-4.38	3.60

DFT

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
CH	-6.052660	0.134095	0.133900	0.122198
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
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
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
HCl	-15.610589	0.166785	0.171000	-2.645028
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
Na2	-0.394252	0.018964	0.026800	-4.917279
NaCl	-15.279954	0.147600	0.157400	-6.149729
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
SO	-26.230786	0.216642	0.200700	10.003855
SO2	-42.348182	0.433649	0.414400	12.079208
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
		5.31	0.79	6.27

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
CH	-6.043997	0.134732	0.133900	0.521937
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
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
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
HCl	-15.579836	0.163327	0.171000	-4.814990
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
Na2	-0.388370	0.021343	0.026800	-3.424291
NaCl	-15.250389	0.147034	0.157400	-6.504637
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
SO	-26.188802	0.204387	0.200700	2.313621
SO2	-42.287717	0.407000	0.414400	-4.643549
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
		5.86	-4.47	6.43

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
CH	-6.054538	0.131735	0.133900	-1.358557
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
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
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
HCl	-15.616600	0.164948	0.171000	-3.797412
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
Na2	-0.394385	0.018931	0.026800	-4.937734
NaCl	-15.284925	0.146320	0.157400	-6.952581
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
SO	-26.217245	0.197770	0.200700	-1.838761
SO2	-42.317092	0.396818	0.414400	-11.033038
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
		6.28	-5.65	5.08

B3LYP

	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

$\mu=0$

CIPSI

	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
		6.35	3.88	7.20

DMC

	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
	3.16	0.26	-0.12	4.119	0.025

$\mu=1/4$

CIPSI

	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
		5.48	1.52	6.93

DMC

	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
	2.90	0.25	0.39	3.745	0.005

$\mu=1/2$

CIPSI

	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
		6.35	-5.89	5.18

DMC

	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
	2.06	0.35	-0.44	2.740	0.125

FCI

CIPSI

	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
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

Python code to export Data in csv format

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']:
      for mu in ['1.00', '2.00', '5.00', 'inf']:
         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)

print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet")

def print_data(x,basis,method,mu):
ndet = ","
if mu is None:
 mu = ""
if len(x[0]) == 5:
 for line in x[2:]:
   if line[0] != "":
     if mu == "opt":
       ndet = ""
     elif mu is not "":
       ndet = line[-1]
     line = [ line[0], line[1], "", line[2], ""]
     line = ",".join([str(x) for x in line[:5]])
     print (f"{basis},{method},{mu},{line},{ndet}")
else:
 for line in x[2:]:
   if line[0] != "":
     if mu == "opt":
       ndet = ""
     elif mu is not "":
       ndet = line[-1]
     line = ",".join([str(x) for x in line[:5]])
     print (f"{basis},{method},{mu},{line},{ndet}")

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"),
]

# 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)

/scemama/RSDFT-CIPSI-QMC/src/commit/8054a5e271cd20450c63afa66987d8715abe5eaa/Data/rsdft.csv

Data for plots

Initialize R packages

to_kcal <- 627.502164882
library(ggplot2)
library(latex2exp)
library(extrafont)
library(RColorBrewer)
loadfonts()

Read csv

mad = function(x) { mean(abs(x)) }
raw_data <- read.csv("rsdft.csv")
ref <- subset(raw_data, Method == "Reference")[c("Molecule","AtomizationEnergy")]

tmp <- subset(raw_data, (Method == "DMC" & Basis == "VTZ-BFD" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")]

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)

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   : 1174918  
 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   :1163      
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

Figure 2 (H₂O)

#+NAME:tab1

$\mu$		Ndet	E(DMC,srPBE,DZ)	Error	Ndet	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

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

Export to pdf

pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()

Comparision with Jastrow optimized wf

Parameters of the Jastrow: J_ee = a r₁₂ / (1 + b r₁₂) J_eN = -(p r₁₂ / (1 + p r₁₂))^2 a = 1/2 b = 0.886226925453 p_H = 0.3467 p_O = 1.1485 (energy minimization)

Overlap

CI coefficients of the 200-determinant expansions #+NAME:tab-ci-200dets

FCI	0.00	0.25	0.50	1.00	2.00	5.00	Inf	Jastrow
0.9696956700	-0.9997336600	0.9998031900	0.9984664800	0.9914235700	-0.9831763300	-0.9783648000	-0.9770840000	-0.9878344200
0.0131088750	-0.0104485750	0.0070260559	0.0004817641	0.0019779660	-0.0115995420	-0.0174175700	-0.0187187070	0.0398512070
-0.0129943100	0.0111881590	-0.0068262064	-0.0000394860	-0.0046036045	0.0116028510	0.0119470510	0.0112815560	0.0372688900
0.0097297140	0.0000339445	-0.0005245515	0.0016210894	0.0090557640	-0.0120366790	-0.0109443760	-0.0102413440	-0.0091484011
-0.0254994160	-0.0000006626	-0.0032587193	-0.0127981620	-0.0238732150	0.0267668720	0.0261897040	0.0258111060	0.0147899720
0.0077611389	0.0000000406	0.0003214057	0.0022134924	0.0063742450	-0.0083201722	-0.0083394510	-0.0082311879	-0.0044840954
-0.0079111160	0.0040613901	-0.0038040769	0.0002320056	0.0016722454	0.0041570168	0.0096772223	0.0114260690	-0.0219100780
-0.0223548470	-0.0000090100	-0.0013765370	-0.0076801127	-0.0189303980	0.0233808680	0.0226940250	0.0220416050	0.0106547060
0.0213136320	0.0000356799	0.0012131334	0.0070885260	0.0179282130	-0.0226020980	-0.0221496320	-0.0215548080	-0.0086779165
-0.0104339270	-0.0000038138	-0.0006807206	-0.0035428056	-0.0085502136	0.0109192110	0.0109263130	0.0107129480	0.0064677229
0.0109230960	0.0000000000	0.0015499073	0.0057504552	0.0104276720	-0.0118172680	-0.0117965410	-0.0117264590	-0.0045108470
-0.0119622960	0.0000000000	-0.0015459711	-0.0058204745	-0.0104528470	0.0115216530	0.0112997350	0.0111777720	0.0026670943
-0.0111596570	0.0000000000	-0.0012316016	-0.0050633862	-0.0102771320	0.0122860920	0.0124595870	0.0124186150	0.0018831607
0.0137387350	0.0000251558	0.0005415473	0.0046854391	0.0121062750	-0.0143658980	-0.0136763660	-0.0132405640	-0.0058756677
0.0083759715	-0.0000185925	-0.0001365899	0.0017069796	0.0068862381	-0.0087851213	-0.0085759137	-0.0084136057	-0.0042407386
-0.0081947558	-0.0000069765	-0.0001145039	-0.0020985588	-0.0065902515	0.0086029144	0.0083795497	0.0080700138	0.0048399823
-0.0117638590	0.0000000000	-0.0009024194	-0.0042495720	-0.0100089360	0.0128380990	0.0132072720	0.0131690760	0.0011902938
-0.0076776687	0.0017011743	-0.0016813000	0.0001136615	0.0000622386	0.0037459558	0.0070086206	0.0079840803	0.0212136600
0.0129551940	0.0000027185	0.0005109683	0.0036491463	0.0102477800	-0.0133380800	-0.0133997380	-0.0131799220	-0.0050997904
0.0125227400	0.0000000592	0.0008821953	0.0042773265	0.0105673040	-0.0138436970	-0.0142154240	-0.0141347710	-0.0011826212
-0.0076088400	0.0035376869	-0.0018563473	0.0000155743	-0.0033218461	0.0076172530	0.0073085482	0.0065101256	0.0156023180
-0.0120492340	0.0000360403	-0.0000787649	-0.0029706863	-0.0104531720	0.0128838660	0.0120464170	0.0116143990	0.0058930688
0.0079220660	0.0000000466	-0.0001016580	0.0009879190	0.0051165677	-0.0077014717	-0.0077254062	-0.0074513632	-0.0032418786
0.0082544466	-0.0000132946	-0.0000449781	0.0014179278	0.0061506504	-0.0080632451	-0.0075895206	-0.0072983152	-0.0031118075
0.0111405520	-0.0000003193	0.0005754100	0.0036411865	0.0092210298	-0.0115765220	-0.0116712350	-0.0115360660	-0.0037457901
0.0117190730	0.0000003353	0.0004323456	0.0028720921	0.0086359542	-0.0119244700	-0.0121174430	-0.0118977840	-0.0044380689
-0.0581721140	-0.0000000000	-0.0030223848	-0.0144524530	-0.0335402100	0.0468243260	0.0543113180	0.0564330400	0.0475423170
0.0365598610	0.0000376878	0.0024413761	0.0112669730	0.0253941120	-0.0335832750	-0.0364833880	-0.0370421130	-0.0259103400
0.0124152150	-0.0000277755	0.0000684194	0.0019266862	0.0067401254	-0.0095471169	-0.0107193280	-0.0110299870	-0.0080849649
-0.0170552630	-0.0000006654	-0.0016868218	-0.0071636783	-0.0142921250	0.0168050050	0.0171606440	0.0171791790	0.0103494980
-0.0297371990	-0.0000091806	-0.0014071461	-0.0078369553	-0.0196534030	0.0262425120	0.0283486260	0.0287409560	0.0172920090
0.0095509392	0.0000000000	0.0000661586	0.0021461674	0.0059745242	-0.0078217911	-0.0093394760	-0.0099348757	-0.0074253740
-0.0075602450	0.0000008989	0.0007007328	0.0006117845	-0.0031224527	0.0062150168	0.0075856418	0.0079224927	0.0042915093
0.0172241200	-0.0000057428	-0.0001727138	0.0012204568	0.0072063557	-0.0129440700	-0.0160448270	-0.0168299900	-0.0111830920
-0.0130236780	0.0000000000	0.0004779651	0.0006951542	-0.0032099078	0.0087409581	0.0123707650	0.0134212570	0.0089258694
-0.0313916300	0.0000000000	-0.0028116346	-0.0099464446	-0.0192089330	0.0264336790	0.0306994030	0.0318317110	0.0200951080
0.0081248938	0.0000000000	0.0003547425	0.0012232412	0.0031415547	-0.0056774898	-0.0073531691	-0.0077941945	-0.0060577699
0.0268316790	0.0000007403	0.0029896668	0.0099159537	0.0171692650	-0.0225434880	-0.0263614520	-0.0275235310	-0.0155400880
0.0084454973	-0.0000000134	0.0015117693	0.0054901371	0.0095020822	-0.0100663570	-0.0093207879	-0.0089887437	-0.0011996966
0.0135757020	0.0000000000	0.0015636621	0.0058512692	0.0110925970	-0.0136629980	-0.0145818270	-0.0147748070	-0.0054792953
-0.0081247446	0.0000000000	-0.0003970913	-0.0022800509	-0.0059469392	0.0080516838	0.0084171623	0.0083742969	0.0043849956
0.0081249269	0.0000000000	0.0003547425	0.0012232412	0.0031415547	-0.0056774898	-0.0073531691	-0.0077941945	-0.0053426728
-0.0185170430	0.0000000000	-0.0001178982	-0.0011305776	-0.0059122099	0.0126141430	0.0167242370	0.0177457720	0.0134589640
0.0086659760	-0.0000027055	-0.0002973179	-0.0002891440	0.0020010679	-0.0051703216	-0.0072036610	-0.0077579162	-0.0073630669
-0.0081854286	0.0000000000	-0.0001814365	-0.0009322761	-0.0031930222	0.0058484528	0.0072372416	0.0075463736	0.0049073066
0.0109651840	-0.0000004242	-0.0000377304	0.0000272968	0.0020895936	-0.0067215647	-0.0102736790	-0.0112556060	-0.0087530507
0.0092771898	0.0000000000	0.0000466619	0.0007235881	0.0037675397	-0.0074453658	-0.0094303219	-0.0098964065	-0.0049237178
0.0088916362	0.0000000000	0.0000048519	0.0004155815	0.0028953144	-0.0063541033	-0.0082804590	-0.0087245038	-0.0041887619
0.0268315720	0.0000007403	0.0029896668	0.0099159537	0.0171692650	-0.0225434880	-0.0263614520	-0.0275235310	-0.0180186050
0.0086659671	-0.0000027055	-0.0002973179	-0.0002891440	0.0020010679	-0.0051703216	-0.0072036610	-0.0077579162	-0.0046037330
-0.0309199650	0.0000000000	-0.0030940023	-0.0100937800	-0.0184157330	0.0246775440	0.0279005360	0.0286620270	0.0199112330
-0.0106823170	0.0000000000	-0.0015766088	-0.0052889146	-0.0086968479	0.0096849905	0.0095935732	0.0094742418	0.0038167394
0.0131091670	-0.0104485750	0.0070260559	0.0004817641	0.0019779660	-0.0115995420	-0.0174175700	-0.0187187070	0.0408027720
0.0365597380	0.0000376878	0.0024413761	0.0112669730	0.0253941120	-0.0335832750	-0.0364833880	-0.0370421130	-0.0249152920
-0.0455943430	-0.0001241692	-0.0020748606	-0.0091382522	-0.0215574530	0.0322977050	0.0388208130	0.0406601060	0.0265426540
-0.0207956680	0.0001273155	-0.0001672871	-0.0025912749	-0.0100824730	0.0170889780	0.0211256060	0.0221781890	0.0127882320
0.0134438050	0.0000114474	0.0012848463	0.0051596398	0.0094133019	-0.0112372190	-0.0126061230	-0.0131099510	-0.0081007663
0.0222014280	0.0000423165	0.0010640785	0.0061903694	0.0154642970	-0.0201019980	-0.0210632800	-0.0211358600	-0.0112375740
-0.0123194850	-0.0000263752	-0.0001946631	-0.0031280368	-0.0093558989	0.0122618790	0.0129448400	0.0130491110	0.0072894044
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0.0093316822	-0.0000025219	-0.0001136656	0.0005455604	0.0035797354	-0.0065581182	-0.0081031856	-0.0084862667	-0.0055181964
0.0187670770	-0.0000142628	0.0000131235	0.0016310135	0.0079725379	-0.0142885590	-0.0176850540	-0.0185314700	-0.0093038497
-0.0086466618	0.0000043935	-0.0002710359	-0.0020372006	-0.0053105582	0.0070554716	0.0079066478	0.0081431909	0.0045864738
0.0098336924	-0.0000056985	0.0002625649	0.0017112469	0.0052208683	-0.0078133154	-0.0090394358	-0.0093464741	-0.0050608016
0.0161175670	0.0000000863	0.0003531589	0.0021915980	0.0067598051	-0.0110862400	-0.0136905900	-0.0144029980	-0.0075816927
-0.0167851520	-0.0000118918	-0.0001760053	-0.0015346213	-0.0063332094	0.0118032710	0.0152259610	0.0161507800	0.0085401255
0.0085105256	0.0000013593	0.0000170911	0.0001647552	0.0024133188	-0.0055870518	-0.0073279507	-0.0077509156	-0.0051740209
-0.0120492340	0.0000360403	-0.0000787649	-0.0029706863	-0.0104531720	0.0128838660	0.0120464170	0.0116143990	0.0052292959
0.0079221914	0.0000000466	-0.0001016580	0.0009879190	0.0051165677	-0.0077014717	-0.0077254062	-0.0074513632	-0.0065693551
0.0082543804	-0.0000132946	-0.0000449781	0.0014179278	0.0061506504	-0.0080632451	-0.0075895206	-0.0072983152	-0.0011321633
0.0111406390	-0.0000003193	0.0005754100	0.0036411865	0.0092210298	-0.0115765220	-0.0116712350	-0.0115360660	-0.0037061949
0.0117191510	0.0000003353	0.0004323456	0.0028720921	0.0086359542	-0.0119244700	-0.0121174430	-0.0118977840	-0.0055332138
-0.0130237880	0.0000000000	0.0004779651	0.0006951542	-0.0032099078	0.0087409581	0.0123707650	0.0134212570	0.0095524203
0.0081980335	-0.0000081689	-0.0003557630	-0.0004892060	0.0028516562	-0.0069620167	-0.0087716732	-0.0091314036	-0.0063290893
0.0074726253	0.0000064959	-0.0000123391	0.0002050494	0.0026338761	-0.0058466815	-0.0075382378	-0.0079408522	-0.0039304461
-0.0108181440	0.0000020481	0.0002038728	0.0000704230	-0.0037489652	0.0082351245	0.0100648230	0.0103982620	0.0057175159
0.0085104992	0.0000013593	0.0000170911	0.0001647552	0.0024133188	-0.0055870518	-0.0073279507	-0.0077509156	-0.0043143198
-0.0126042280	-0.0000000000	-0.0000897052	-0.0004611503	-0.0035053521	0.0086372289	0.0121258800	0.0131081990	0.0084444947
-0.0083609695	0.0000290871	0.0003099034	0.0004049646	-0.0020977716	0.0059296231	0.0087316760	0.0095884117	0.0063746743
0.0077546794	-0.0000080020	-0.0001336194	0.0001388733	0.0032500250	-0.0064590251	-0.0075550715	-0.0077117145	-0.0040830940
-0.0079031821	-0.0000041253	-0.0000694668	-0.0002732227	-0.0017334679	0.0047256412	0.0069520422	0.0075791044	0.0040978021
0.0092771289	0.0000000000	0.0000466619	0.0007235881	0.0037675397	-0.0074453658	-0.0094303219	-0.0098964065	-0.0045494303
0.0088916084	0.0000000000	0.0000048519	0.0004155815	0.0028953144	-0.0063541033	-0.0082804590	-0.0087245038	-0.0044475748

normalize <- function(x) {x / sqrt(sum(x^2))}
FCI <- normalize(data$FCI)
dH2O <- data.frame(FCI)
dH2O$mu_0 <- normalize(data$X0.0)
dH2O$mu_025 <- normalize(data$X0.25)
dH2O$mu_05 <- normalize(data$X0.5)
dH2O$mu_1  <- normalize(data$X1.0)
dH2O$mu_2  <- normalize(data$X2.0)
dH2O$mu_5  <- normalize(data$X5.0)
dH2O$mu_inf<- normalize(data$Inf.)
dH2O$jast  <- normalize(data$Jastrow)
overlap <- function(x) {x <- abs(crossprod(x,dH2O$jast)[1]) }
H2O <- apply(dH2O,2,overlap)
H2O

      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

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, X)
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

pdf("../Manuscript/overlap.pdf", family="Times", width=8, height=5)
p
dev.off()

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

DMC Energy of Jastrow-optimized WF : 17.2550782462 +/- 0.0002578873

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

Export to pdf

pdf("../Manuscript/h2o-200-dmc.pdf", family="Times", width=8, height=5)
p
dev.off()

On-top pair density

#+NAME:tab-on-top

R	0.0	0.25	0.5	1.0	2.0	5.0	Inf.	Jastrow
0.00000000	0.01332168	0.01320320	0.01302074	0.01312566	0.01328975	0.01327206	0.01324341	0.01377883
0.00253922	0.01322232	0.01310340	0.01292005	0.01302479	0.01318785	0.01316936	0.01314060	0.01369555
0.00507845	0.01314592	0.01302649	0.01284207	0.01294626	0.01310790	0.01308832	0.01305936	0.01363532
0.00761767	0.01309228	0.01297230	0.01278659	0.01288984	0.01304967	0.01302871	0.01299946	0.01359794
0.01015690	0.01306126	0.01294064	0.01275343	0.01285535	0.01301297	0.01299033	0.01296070	0.01358330
0.01269613	0.01305275	0.01293143	0.01274248	0.01284263	0.01299763	0.01297300	0.01294289	0.01359127
0.01523535	0.01306670	0.01294460	0.01275365	0.01285159	0.01300354	0.01297660	0.01294592	0.01362182
0.01777458	0.01310310	0.01298013	0.01278690	0.01288215	0.01303060	0.01300102	0.01296967	0.01367491
0.02031380	0.01316199	0.01303806	0.01284225	0.01293430	0.01307876	0.01304622	0.01301408	0.01375058
0.02285302	0.01324345	0.01311846	0.01291975	0.01300804	0.01314803	0.01311215	0.01307913	0.01384889
0.02539225	0.01334761	0.01322146	0.01301950	0.01310344	0.01323843	0.01319884	0.01316482	0.01396993
0.02793148	0.01347465	0.01334722	0.01314163	0.01322060	0.01335000	0.01330631	0.01327118	0.01411386
0.03047070	0.01362478	0.01349596	0.01328634	0.01335964	0.01348286	0.01343465	0.01339828	0.01428084
0.03300993	0.01379827	0.01366792	0.01345384	0.01352074	0.01363714	0.01358397	0.01354624	0.01447111
0.03554915	0.01399541	0.01386341	0.01364441	0.01370412	0.01381299	0.01375441	0.01371517	0.01468491
0.03808838	0.01421656	0.01408277	0.01385834	0.01391001	0.01401063	0.01394614	0.01390526	0.01492253
0.04062760	0.01446209	0.01432635	0.01409599	0.01413870	0.01423028	0.01415936	0.01411669	0.01518429
0.04316682	0.01473242	0.01459459	0.01435773	0.01439050	0.01447219	0.01439430	0.01434968	0.01547056
0.04570605	0.01502801	0.01488792	0.01464397	0.01466577	0.01473667	0.01465124	0.01460450	0.01578171
0.04824527	0.01534936	0.01520684	0.01495517	0.01496487	0.01502404	0.01493045	0.01488142	0.01611817
0.05078450	0.01569698	0.01555185	0.01529180	0.01528821	0.01533464	0.01523225	0.01518075	0.01648039
0.05332373	0.01607142	0.01592351	0.01565438	0.01563624	0.01566885	0.01555698	0.01550281	0.01686882
0.05586295	0.01647328	0.01632238	0.01604345	0.01600941	0.01602706	0.01590500	0.01584796	0.01728398
0.05840218	0.01690316	0.01674908	0.01645958	0.01640822	0.01640969	0.01627670	0.01621657	0.01772639
0.06094140	0.01736170	0.01720423	0.01690334	0.01683316	0.01681719	0.01667247	0.01660904	0.01819659
0.06348062	0.01784956	0.01768849	0.01737537	0.01728478	0.01725002	0.01709275	0.01702578	0.01869514
0.06601985	0.01836742	0.01820252	0.01787628	0.01776362	0.01770866	0.01753797	0.01746722	0.01922263
0.06855907	0.01891597	0.01874702	0.01840674	0.01827025	0.01819361	0.01800860	0.01793381	0.01977965
0.07109830	0.01949593	0.01932270	0.01896742	0.01880526	0.01870537	0.01850509	0.01842600	0.02036682
0.07363752	0.02010803	0.01993027	0.01955900	0.01936924	0.01924448	0.01902794	0.01894427	0.02098476
0.07617675	0.02075301	0.02057047	0.02018217	0.01996279	0.01981146	0.01957763	0.01948911	0.02163411
0.07871597	0.02143162	0.02124404	0.02083764	0.02058655	0.02040686	0.02015468	0.02006099	0.02231551
0.08125520	0.02214461	0.02195174	0.02152612	0.02124114	0.02103123	0.02075958	0.02066043	0.02302961
0.08379443	0.02289275	0.02269432	0.02224833	0.02192717	0.02168512	0.02139286	0.02128792	0.02377706
0.08633365	0.02367680	0.02347253	0.02300499	0.02264530	0.02236911	0.02205503	0.02194397	0.02455851
0.08887288	0.02449752	0.02428713	0.02379682	0.02339615	0.02308374	0.02274662	0.02262909	0.02537463
0.09141210	0.02535568	0.02513888	0.02462454	0.02418036	0.02382957	0.02346813	0.02334380	0.02622606
0.09395133	0.02625202	0.02602853	0.02548887	0.02499855	0.02460718	0.02422010	0.02408859	0.02711345
0.09649055	0.02718730	0.02695681	0.02639051	0.02585137	0.02541711	0.02500303	0.02486396	0.02803744
0.09902978	0.02816226	0.02792447	0.02733017	0.02673942	0.02625991	0.02581743	0.02567043	0.02899866
0.10156900	0.02917761	0.02893222	0.02830853	0.02766331	0.02713611	0.02666381	0.02650848	0.02999774
0.10410822	0.03023408	0.02998077	0.02932626	0.02862364	0.02804626	0.02754266	0.02737860	0.03103528
0.10664745	0.03133236	0.03107082	0.03038404	0.02962101	0.02899087	0.02845447	0.02828125	0.03211187
0.10918667	0.03247312	0.03220302	0.03148251	0.03065597	0.02997045	0.02939969	0.02921689	0.03322810
0.11172590	0.03365702	0.03337805	0.03262228	0.03172909	0.03098549	0.03037879	0.03018599	0.03438452
0.11426512	0.03488469	0.03459652	0.03380397	0.03284089	0.03203646	0.03139221	0.03118895	0.03558168
0.11680435	0.03615675	0.03585903	0.03502814	0.03399190	0.03312381	0.03244038	0.03222621	0.03682007
0.11934357	0.03747377	0.03716618	0.03629537	0.03518260	0.03424800	0.03352369	0.03329816	0.03810021
0.12188280	0.03883630	0.03851851	0.03760617	0.03641346	0.03540942	0.03464254	0.03440517	0.03942256
0.12442202	0.04024486	0.03991653	0.03896104	0.03768493	0.03660848	0.03579728	0.03554761	0.04078755
0.12696125	0.04169995	0.04136073	0.04036045	0.03899741	0.03784554	0.03698826	0.03672581	0.04219560
0.12950047	0.04320202	0.04285157	0.04180484	0.04035131	0.03912094	0.03821581	0.03794007	0.04364709
0.13203970	0.04475149	0.04438947	0.04329461	0.04174697	0.04043500	0.03948020	0.03919069	0.04514238
0.13457892	0.04634874	0.04597480	0.04483012	0.04318473	0.04178801	0.04078171	0.04047792	0.04668176
0.13711815	0.04799412	0.04760791	0.04641172	0.04466486	0.04318022	0.04212057	0.04180200	0.04826554
0.13965737	0.04968792	0.04928911	0.04803969	0.04618764	0.04461187	0.04349700	0.04316314	0.04989396
0.14219660	0.05143042	0.05101865	0.04971428	0.04775330	0.04608315	0.04491117	0.04456150	0.05156722
0.14473582	0.05322183	0.05279676	0.05143572	0.04936201	0.04759422	0.04636324	0.04599725	0.05328551
0.14727505	0.05506233	0.05462362	0.05320418	0.05101393	0.04914521	0.04785333	0.04747049	0.05504897
0.14981427	0.05695206	0.05649936	0.05501979	0.05270918	0.05073623	0.04938152	0.04898130	0.05685768
0.15235350	0.05889111	0.05842407	0.05688263	0.05444783	0.05236734	0.05094786	0.05052975	0.05871171
0.15489272	0.06087952	0.06039781	0.05879276	0.05622993	0.05403856	0.05255239	0.05211585	0.06061107
0.15743195	0.06291728	0.06242056	0.06075019	0.05805547	0.05574989	0.05419509	0.05373960	0.06255575
0.15997117	0.06500435	0.06449228	0.06275486	0.05992441	0.05750128	0.05587591	0.05540093	0.06454567
0.16251040	0.06714064	0.06661289	0.06480669	0.06183667	0.05929265	0.05759478	0.05709978	0.06658074
0.16504962	0.06932600	0.06878223	0.06690555	0.06379213	0.06112389	0.05935157	0.05883604	0.06866081
0.16758885	0.07156023	0.07100013	0.06905127	0.06579062	0.06299483	0.06114615	0.06060954	0.07078568
0.17012807	0.07384312	0.07326635	0.07124362	0.06783194	0.06490530	0.06297833	0.06242012	0.07295513
0.17266730	0.07617435	0.07558060	0.07348233	0.06991585	0.06685506	0.06484788	0.06426755	0.07516888
0.17520652	0.07855361	0.07794256	0.07576710	0.07204207	0.06884385	0.06675455	0.06615159	0.07742661
0.17774575	0.08098052	0.08035185	0.07809756	0.07421025	0.07087135	0.06869806	0.06807194	0.07972798
0.18028497	0.08345464	0.08280805	0.08047332	0.07642004	0.07293724	0.07067807	0.07002829	0.08207257
0.18282420	0.08597550	0.08531070	0.08289391	0.07867104	0.07504114	0.07269424	0.07202029	0.08445995
0.18536342	0.08854258	0.08785926	0.08535886	0.08096278	0.07718263	0.07474616	0.07404754	0.08688964
0.18790265	0.09115532	0.09045320	0.08786763	0.08329479	0.07936127	0.07683342	0.07610962	0.08936111
0.19044187	0.09381310	0.09309189	0.09041963	0.08566654	0.08157657	0.07895554	0.07820609	0.09187381
0.19298110	0.09651526	0.09577469	0.09301426	0.08807747	0.08382801	0.08111205	0.08033645	0.09442713
0.19552032	0.09926112	0.09850091	0.09565084	0.09052696	0.08611504	0.08330240	0.08250018	0.09702042
0.19805955	0.10204992	0.10126981	0.09832867	0.09301439	0.08843708	0.08552605	0.08469674	0.09965303
0.20059877	0.10488089	0.10408062	0.10104700	0.09553908	0.09079349	0.08778240	0.08692555	0.10232422
0.20313800	0.10775319	0.10693251	0.10380507	0.09810031	0.09318363	0.09007083	0.08918599	0.10503325
0.20567722	0.11066597	0.10982464	0.10660203	0.10069735	0.09560682	0.09239070	0.09147743	0.10777933
0.20821645	0.11361832	0.11275610	0.10943704	0.10332940	0.09806234	0.09474133	0.09379918	0.11056164
0.21075567	0.11660929	0.11572596	0.11230921	0.10599566	0.10054944	0.09712200	0.09615057	0.11337932
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0.96744472	0.27607628	0.27476142	0.26969412	0.25993391	0.25076743	0.24450361	0.24265175	0.27440873
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0.97760162	0.27115674	0.26988417	0.26497923	0.25553455	0.24665688	0.24058257	0.23878570	0.26965690
0.98014085	0.26993425	0.26867216	0.26380729	0.25444027	0.24563375	0.23960626	0.23782300	0.26847471
0.98268007	0.26871483	0.26746317	0.26263816	0.25334832	0.24461253	0.23863163	0.23686192	0.26729493
0.98521930	0.26749852	0.26625726	0.26147188	0.25225874	0.24359325	0.23765873	0.23590250	0.26611762
0.98775852	0.26628537	0.26505445	0.26030851	0.25117157	0.24257596	0.23668758	0.23494479	0.26494283
0.99029775	0.26507542	0.26385481	0.25914809	0.25008686	0.24156071	0.23571824	0.23398882	0.26377060
0.99283697	0.26386873	0.26265838	0.25799066	0.24900466	0.24054755	0.23475076	0.23303466	0.26260100
0.99537620	0.26266533	0.26146520	0.25683627	0.24792501	0.23953651	0.23378517	0.23208232	0.26143407
0.99791542	0.26146526	0.26027532	0.25568496	0.24684796	0.23852763	0.23282152	0.23113186	0.26026985
1.00045460	0.26026859	0.25908878	0.25453678	0.24577354	0.23752097	0.23185984	0.23018332	0.25910840
1.00299390	0.25907533	0.25790562	0.25339176	0.24470180	0.23651656	0.23090018	0.22923674	0.25794976
1.00553310	0.25788555	0.25672588	0.25224994	0.24363277	0.23551444	0.22994258	0.22829215	0.25679398
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1.01061150	0.25551654	0.25437683	0.24997609	0.24150304	0.23351724	0.22803370	0.22640912	0.25449117
1.01315080	0.25433740	0.25320760	0.24884414	0.24044241	0.23252224	0.22708251	0.22547076	0.25334424
1.01569000	0.25316189	0.25204196	0.24771554	0.23938466	0.23152968	0.22613352	0.22453454	0.25220033
1.01822920	0.25199004	0.25087992	0.24659034	0.23832982	0.23053961	0.22518679	0.22360051	0.25105950
1.02076840	0.25082189	0.24972155	0.24546858	0.23727793	0.22955207	0.22424233	0.22266869	0.24992179
1.02330770	0.24965748	0.24856686	0.24435028	0.23622902	0.22856708	0.22330019	0.22173914	0.24878724
1.02584690	0.24849684	0.24741590	0.24323549	0.23518314	0.22758469	0.22236041	0.22081187	0.24765588
1.02838610	0.24734000	0.24626869	0.24212424	0.23414031	0.22660492	0.22142302	0.21988693	0.24652776
1.03092530	0.24618701	0.24512528	0.24101656	0.23310057	0.22562782	0.22048804	0.21896434	0.24540292
1.03346460	0.24503789	0.24398570	0.23991249	0.23206395	0.22465341	0.21955552	0.21804415	0.24428138
1.03600380	0.24389267	0.24284997	0.23881205	0.23103048	0.22368173	0.21862549	0.21712637	0.24316319
1.03854300	0.24275140	0.24171813	0.23771528	0.23000020	0.22271282	0.21769797	0.21621105	0.24204839
1.04108220	0.24161409	0.24059020	0.23662221	0.22897314	0.22174669	0.21677300	0.21529821	0.24093701
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1.04616070	0.23935149	0.23834624	0.23444728	0.22692880	0.21982294	0.21493084	0.21348011	0.23872463
1.04869990	0.23822626	0.23723024	0.23336547	0.22591157	0.21886538	0.21401370	0.21257491	0.23762370
1.05123910	0.23710511	0.23611829	0.23228748	0.22489768	0.21791073	0.21309923	0.21167230	0.23652632
1.05377840	0.23598808	0.23501039	0.23121333	0.22388715	0.21695902	0.21218745	0.21077233	0.23543253
1.05631760	0.23487518	0.23390658	0.23014304	0.22288001	0.21601028	0.21127840	0.20987501	0.23434235
1.05885680	0.23376644	0.23280688	0.22907664	0.22187629	0.21506453	0.21037209	0.20898038	0.23325581
1.06139600	0.23266189	0.23171132	0.22801416	0.22087602	0.21412180	0.20946857	0.20808846	0.23217294
1.06393530	0.23156155	0.23061992	0.22695562	0.21987921	0.21318213	0.20856784	0.20719927	0.23109378
1.06647450	0.23046545	0.22953270	0.22590104	0.21888589	0.21224553	0.20766995	0.20631285	0.23001834
1.06901370	0.22937361	0.22844969	0.22485044	0.21789610	0.21131202	0.20677490	0.20542921	0.22894666
1.07155290	0.22828605	0.22737091	0.22380386	0.21690984	0.21038164	0.20588274	0.20454838	0.22787876
1.07409220	0.22720279	0.22629638	0.22276131	0.21592715	0.20945441	0.20499347	0.20367038	0.22681467
1.07663140	0.22612385	0.22522613	0.22172280	0.21494804	0.20853035	0.20410712	0.20279524	0.22575441
1.07917060	0.22504926	0.22416016	0.22068837	0.21397254	0.20760947	0.20322372	0.20192298	0.22469801
1.08170980	0.22397903	0.22309850	0.21965803	0.21300067	0.20669182	0.20234329	0.20105362	0.22364548
1.08424910	0.22291318	0.22204118	0.21863180	0.21203245	0.20577739	0.20146585	0.20018718	0.22259687
1.08678830	0.22185173	0.22098820	0.21760970	0.21106789	0.20486623	0.20059142	0.19932368	0.22155217
1.08932750	0.22079471	0.21993959	0.21659175	0.21010703	0.20395834	0.19972002	0.19846314	0.22051143
1.09186670	0.21974211	0.21889536	0.21557796	0.20914987	0.20305374	0.19885167	0.19760559	0.21947466
1.09440600	0.21869397	0.21785553	0.21456835	0.20819644	0.20215247	0.19798639	0.19675104	0.21844187
1.09694520	0.21765030	0.21682012	0.21356294	0.20724675	0.20125452	0.19712419	0.19589952	0.21741309
1.09948440	0.21661111	0.21578913	0.21256174	0.20630082	0.20035993	0.19626511	0.19505103	0.21638835
1.10202360	0.21557641	0.21476259	0.21156476	0.20535867	0.19946871	0.19540915	0.19420559	0.21536765
1.10456290	0.21454623	0.21374051	0.21057203	0.20442031	0.19858088	0.19455633	0.19336324	0.21435101
1.10710210	0.21352058	0.21272291	0.20958356	0.20348576	0.19769645	0.19370667	0.19252397	0.21333846
1.10964130	0.21249946	0.21170978	0.20859936	0.20255503	0.19681544	0.19286018	0.19168781	0.21233001
1.11218050	0.21148289	0.21070116	0.20761943	0.20162814	0.19593787	0.19201689	0.19085477	0.21132567
1.11471980	0.21047089	0.20969704	0.20664381	0.20070510	0.19506374	0.19117680	0.19002488	0.21032546
1.11725900	0.20946346	0.20869745	0.20567248	0.19978592	0.19419308	0.19033993	0.18919813	0.20932940
1.11979820	0.20846061	0.20770238	0.20470548	0.19887062	0.19332590	0.18950630	0.18837455	0.20833750
1.12233740	0.20746236	0.20671186	0.20374280	0.19795921	0.19246221	0.18867592	0.18755416	0.20734977
1.12487670	0.20646871	0.20572589	0.20278446	0.19705170	0.19160203	0.18784880	0.18673696	0.20636623
1.12741590	0.20547968	0.20474448	0.20183047	0.19614811	0.19074537	0.18702495	0.18592297	0.20538689
1.12995510	0.20449526	0.20376763	0.20088083	0.19524843	0.18989223	0.18620440	0.18511220	0.20441176
1.13249430	0.20351548	0.20279536	0.19993556	0.19435269	0.18904264	0.18538714	0.18430466	0.20344086
1.13503360	0.20254033	0.20182768	0.19899466	0.19346090	0.18819660	0.18457320	0.18350037	0.20247419
1.13757280	0.20156983	0.20086458	0.19805814	0.19257305	0.18735413	0.18376258	0.18269933	0.20151177
1.14011200	0.20060398	0.19990609	0.19712601	0.19168917	0.18651522	0.18295529	0.18190156	0.20055360
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1.14519050	0.19868624	0.19800291	0.19527494	0.18993332	0.18484818	0.18135076	0.18031586	0.19865007
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1.15026890	0.19678718	0.19611818	0.19344148	0.18819342	0.18319555	0.17975968	0.17874334	0.19676366
1.15280810	0.19584465	0.19518275	0.19253138	0.18732946	0.18237465	0.17896921	0.17796205	0.19582690
1.15534740	0.19490681	0.19425194	0.19162570	0.18646951	0.18155739	0.17818213	0.17718409	0.19489445
1.15788660	0.19397364	0.19332577	0.19072444	0.18561356	0.18074375	0.17739845	0.17640945	0.19396630
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1.25437710	0.16197062	0.16155020	0.15975163	0.15607596	0.15254999	0.15017476	0.14948176	0.16190965
1.25691640	0.16121813	0.16080274	0.15902172	0.15537679	0.15187968	0.14952577	0.14883934	0.16115004
1.25945560	0.16047014	0.16005972	0.15829609	0.15468156	0.15121299	0.14888020	0.14820030	0.16039467
1.26199480	0.15972662	0.15932114	0.15757472	0.15399026	0.15054993	0.14823805	0.14756461	0.15964353
1.26453400	0.15898758	0.15858698	0.15685760	0.15330289	0.14989048	0.14759931	0.14693228	0.15889659
1.26707330	0.15825299	0.15785723	0.15614473	0.15261943	0.14923464	0.14696398	0.14630330	0.15815387
1.26961250	0.15752284	0.15713188	0.15543609	0.15193988	0.14858241	0.14633206	0.14567766	0.15741534
1.27215170	0.15679714	0.15641092	0.15473167	0.15126423	0.14793377	0.14570353	0.14505536	0.15668099
1.27469090	0.15607585	0.15569433	0.15403147	0.15059247	0.14728872	0.14507839	0.14443640	0.15595082
1.27723020	0.15535897	0.15498211	0.15333546	0.14992458	0.14664725	0.14445664	0.14382076	0.15522482
1.27976940	0.15464649	0.15427424	0.15264364	0.14926057	0.14600935	0.14383826	0.14320845	0.15450297
1.28230860	0.15393840	0.15357072	0.15195601	0.14860042	0.14537502	0.14322326	0.14259945	0.15378527
1.28484780	0.15323468	0.15287152	0.15127253	0.14794413	0.14474425	0.14261162	0.14199375	0.15307170
1.28738710	0.15253532	0.15217663	0.15059321	0.14729167	0.14411703	0.14200334	0.14139136	0.15236226
1.28992630	0.15184030	0.15148605	0.14991804	0.14664305	0.14349335	0.14139840	0.14079226	0.15165692
1.29246550	0.15114962	0.15079975	0.14924699	0.14599825	0.14287321	0.14079681	0.14019645	0.15095569
1.29500470	0.15046326	0.15011773	0.14858006	0.14535726	0.14225658	0.14019856	0.13960392	0.15025855
1.29754400	0.14978120	0.14943998	0.14791724	0.14472007	0.14164348	0.13960363	0.13901465	0.14956548
1.30008320	0.14910343	0.14876647	0.14725850	0.14408667	0.14103388	0.13901201	0.13842866	0.14887648
1.30262240	0.14842994	0.14809719	0.14660385	0.14345706	0.14042778	0.13842371	0.13784592	0.14819154
1.30516160	0.14776072	0.14743214	0.14595327	0.14283121	0.13982517	0.13783872	0.13726642	0.14751063
1.30770090	0.14709575	0.14677130	0.14530674	0.14220911	0.13922603	0.13725701	0.13669017	0.14683376
1.31024010	0.14643501	0.14611464	0.14466425	0.14159077	0.13863037	0.13667859	0.13611715	0.14616090
1.31277930	0.14577849	0.14546217	0.14402578	0.14097616	0.13803816	0.13610345	0.13554735	0.14549204
1.31531850	0.14512618	0.14481386	0.14339133	0.14036527	0.13744941	0.13553157	0.13498076	0.14482717
1.31785780	0.14447805	0.14416970	0.14276088	0.13975809	0.13686409	0.13496296	0.13441738	0.14416628
1.32039700	0.14383411	0.14352967	0.14213442	0.13915461	0.13628220	0.13439759	0.13385720	0.14350935
1.32293620	0.14319432	0.14289376	0.14151193	0.13855482	0.13570373	0.13383546	0.13330020	0.14285638
1.32547540	0.14255869	0.14226196	0.14089340	0.13795870	0.13512867	0.13327656	0.13274638	0.14220734
1.32801470	0.14192718	0.14163425	0.14027881	0.13736625	0.13455701	0.13272088	0.13219574	0.14156222
1.33055390	0.14129979	0.14101061	0.13966815	0.13677745	0.13398873	0.13216841	0.13164825	0.14092102
1.33309310	0.14067650	0.14039104	0.13906141	0.13619228	0.13342383	0.13161915	0.13110391	0.14028370
1.33563230	0.14005729	0.13977550	0.13845857	0.13561074	0.13286230	0.13107307	0.13056271	0.13965027
1.33817160	0.13944215	0.13916400	0.13785961	0.13503282	0.13230411	0.13053018	0.13002464	0.13902071
1.34071080	0.13883106	0.13855650	0.13726453	0.13445849	0.13174927	0.12999045	0.12948969	0.13839500
1.34325000	0.13822401	0.13795301	0.13667330	0.13388775	0.13119777	0.12945389	0.12895785	0.13777312
1.34578920	0.13762098	0.13735350	0.13608592	0.13332058	0.13064958	0.12892048	0.12842911	0.13715507
1.34832850	0.13702196	0.13675795	0.13550236	0.13275697	0.13010470	0.12839020	0.12790346	0.13654083
1.35086770	0.13642692	0.13616635	0.13492261	0.13219691	0.12956312	0.12786306	0.12738089	0.13593039
1.35340690	0.13583586	0.13557869	0.13434667	0.13164039	0.12902482	0.12733903	0.12686139	0.13532372
1.35594610	0.13524875	0.13499494	0.13377450	0.13108738	0.12848979	0.12681811	0.12634495	0.13472082
1.35848540	0.13466559	0.13441509	0.13320610	0.13053788	0.12795803	0.12630029	0.12583156	0.13412166
1.36102460	0.13408634	0.13383913	0.13264145	0.12999187	0.12742952	0.12578555	0.12532120	0.13352624
1.36356380	0.13351100	0.13326704	0.13208054	0.12944935	0.12690424	0.12527388	0.12481387	0.13293454
1.36610300	0.13293955	0.13269880	0.13152335	0.12891029	0.12638219	0.12476528	0.12430955	0.13234654
1.36864230	0.13237198	0.13213440	0.13096986	0.12837468	0.12586334	0.12425973	0.12380824	0.13176223
1.37118150	0.13180826	0.13157382	0.13042006	0.12784251	0.12534770	0.12375722	0.12330992	0.13118160
1.37372070	0.13124838	0.13101704	0.12987394	0.12731376	0.12483525	0.12325774	0.12281459	0.13060462
1.37625990	0.13069233	0.13046404	0.12933147	0.12678842	0.12432597	0.12276127	0.12232222	0.13003128
1.37879920	0.13014008	0.12991482	0.12879264	0.12626648	0.12381986	0.12226782	0.12183282	0.12946157
1.38133840	0.12959162	0.12936935	0.12825744	0.12574792	0.12331690	0.12177735	0.12134636	0.12889546
1.38387760	0.12904693	0.12882761	0.12772585	0.12523273	0.12281707	0.12128987	0.12086284	0.12833295
1.38641680	0.12850599	0.12828960	0.12719786	0.12472089	0.12232037	0.12080536	0.12038224	0.12777402
1.38895610	0.12796880	0.12775528	0.12667344	0.12421239	0.12182677	0.12032380	0.11990456	0.12721865
1.39149530	0.12743532	0.12722466	0.12615259	0.12370721	0.12133628	0.11984520	0.11942978	0.12666683
1.39403450	0.12690555	0.12669770	0.12563528	0.12320535	0.12084887	0.11936953	0.11895789	0.12611854
1.39657370	0.12637947	0.12617439	0.12512150	0.12270678	0.12036454	0.11889678	0.11848888	0.12557376
1.39911300	0.12585706	0.12565472	0.12461123	0.12221149	0.11988327	0.11842694	0.11802273	0.12503248
1.40165220	0.12533829	0.12513867	0.12410447	0.12171947	0.11940504	0.11796000	0.11755944	0.12449468
1.40419140	0.12482317	0.12462621	0.12360118	0.12123069	0.11892985	0.11749594	0.11709900	0.12396035
1.40673060	0.12431166	0.12411735	0.12310136	0.12074516	0.11845767	0.11703476	0.11664138	0.12342946
1.40926990	0.12380375	0.12361204	0.12260499	0.12026285	0.11798851	0.11657645	0.11618658	0.12290201
1.41180910	0.12329943	0.12311029	0.12211205	0.11978374	0.11752233	0.11612098	0.11573459	0.12237797
1.41434830	0.12279867	0.12261207	0.12162252	0.11930783	0.11705914	0.11566834	0.11528540	0.12185734
1.41688750	0.12230146	0.12211737	0.12113640	0.11883509	0.11659892	0.11521854	0.11483899	0.12134008
1.41942680	0.12180778	0.12162616	0.12065366	0.11836552	0.11614164	0.11477154	0.11439534	0.12082620
1.42196600	0.12131761	0.12113844	0.12017429	0.11789910	0.11568731	0.11432735	0.11395446	0.12031566
1.42450520	0.12083094	0.12065418	0.11969827	0.11743581	0.11523591	0.11388594	0.11351632	0.11980846
1.42704440	0.12034775	0.12017336	0.11922558	0.11697564	0.11478742	0.11344731	0.11308092	0.11930458
1.42958370	0.11986802	0.11969598	0.11875621	0.11651857	0.11434183	0.11301143	0.11264823	0.11880399
1.43212290	0.11939174	0.11922201	0.11829014	0.11606459	0.11389912	0.11257831	0.11221826	0.11830670
1.43466210	0.11891888	0.11875143	0.11782736	0.11561369	0.11345929	0.11214793	0.11179098	0.11781266
1.43720130	0.11844943	0.11828424	0.11736784	0.11516584	0.11302231	0.11172026	0.11136639	0.11732189
1.43974060	0.11798338	0.11782040	0.11691158	0.11472104	0.11258819	0.11129531	0.11094447	0.11683434
1.44227980	0.11752070	0.11735991	0.11645856	0.11427927	0.11215689	0.11087306	0.11052521	0.11635001
1.44481900	0.11706138	0.11690274	0.11600875	0.11384051	0.11172841	0.11045350	0.11010859	0.11586889
1.44735820	0.11660539	0.11644888	0.11556215	0.11340474	0.11130274	0.11003661	0.10969461	0.11539095
1.44989750	0.11615273	0.11599832	0.11511873	0.11297197	0.11087986	0.10962237	0.10928325	0.11491617
1.45243670	0.11570338	0.11555103	0.11467849	0.11254216	0.11045975	0.10921079	0.10887450	0.11444455
1.45497590	0.11525731	0.11510700	0.11424139	0.11211530	0.11004241	0.10880184	0.10846835	0.11397607
1.45751510	0.11481452	0.11466621	0.11380744	0.11169139	0.10962782	0.10839551	0.10806478	0.11351070
1.46005440	0.11437497	0.11422864	0.11337660	0.11127039	0.10921596	0.10799179	0.10766379	0.11304843
1.46259360	0.11393867	0.11379429	0.11294887	0.11085231	0.10880683	0.10759067	0.10726535	0.11258925
1.46513280	0.11350558	0.11336312	0.11252423	0.11043712	0.10840040	0.10719213	0.10686946	0.11213313
1.46767200	0.11307570	0.11293512	0.11210266	0.11002481	0.10799667	0.10679616	0.10647610	0.11168007
1.47021130	0.11264900	0.11251028	0.11168415	0.10961536	0.10759562	0.10640275	0.10608527	0.11123004
1.47275050	0.11222546	0.11208858	0.11126867	0.10920876	0.10719724	0.10601189	0.10569694	0.11078303
1.47528970	0.11180508	0.11166999	0.11085622	0.10880499	0.10680151	0.10562355	0.10531111	0.11033903
1.47782890	0.11138783	0.11125452	0.11044677	0.10840404	0.10640842	0.10523774	0.10492776	0.10989800
1.48036820	0.11097370	0.11084213	0.11004032	0.10800590	0.10601796	0.10485443	0.10454688	0.10945995
1.48290740	0.11056266	0.11043281	0.10963684	0.10761054	0.10563011	0.10447361	0.10416846	0.10902485
1.48544660	0.11015471	0.11002655	0.10923631	0.10721796	0.10524485	0.10409528	0.10379249	0.10859268
1.48798580	0.10974982	0.10962332	0.10883873	0.10682813	0.10486219	0.10371941	0.10341895	0.10816343
1.49052510	0.10934798	0.10922311	0.10844407	0.10644105	0.10448209	0.10334600	0.10304783	0.10773709
1.49306430	0.10894917	0.10882591	0.10805232	0.10605670	0.10410455	0.10297503	0.10267912	0.10731363
1.49560350	0.10855337	0.10843169	0.10766347	0.10567506	0.10372955	0.10260648	0.10231280	0.10689304
1.49814270	0.10816057	0.10804044	0.10727749	0.10529612	0.10335709	0.10224035	0.10194886	0.10647530
1.50068200	0.10777075	0.10765215	0.10689437	0.10491986	0.10298714	0.10187663	0.10158730	0.10606040
1.50322120	0.10738389	0.10726679	0.10651410	0.10454627	0.10261969	0.10151530	0.10122809	0.10564832
1.50576040	0.10699998	0.10688435	0.10613665	0.10417534	0.10225473	0.10115634	0.10087122	0.10523905
1.50829960	0.10661900	0.10650482	0.10576202	0.10380704	0.10189225	0.10079975	0.10051669	0.10483256
1.51083890	0.10624093	0.10612817	0.10539018	0.10344137	0.10153223	0.10044550	0.10016447	0.10442884
1.51337810	0.10586576	0.10575439	0.10502112	0.10307831	0.10117465	0.10009360	0.09981456	0.10402788
1.51591730	0.10549346	0.10538346	0.10465483	0.10271784	0.10081951	0.09974402	0.09946695	0.10362965
1.51845650	0.10512403	0.10501538	0.10429129	0.10235996	0.10046679	0.09939676	0.09912162	0.10323415
1.52099580	0.10475745	0.10465011	0.10393048	0.10200463	0.10011648	0.09905180	0.09877855	0.10284135
1.52353500	0.10439369	0.10428764	0.10357238	0.10165186	0.09976856	0.09870912	0.09843774	0.10245124
1.52607420	0.10403275	0.10392797	0.10321699	0.10130163	0.09942302	0.09836872	0.09809918	0.10206381
1.52861340	0.10367460	0.10357106	0.10286428	0.10095391	0.09907984	0.09803058	0.09776285	0.10167904
1.53115270	0.10331923	0.10321691	0.10251425	0.10060871	0.09873902	0.09769469	0.09742873	0.10129690
1.53369190	0.10296663	0.10286550	0.10216686	0.10026599	0.09840054	0.09736103	0.09709682	0.10091739
1.53623110	0.10261677	0.10251681	0.10182211	0.09992575	0.09806439	0.09702960	0.09676711	0.10054049
1.53877030	0.10226964	0.10217083	0.10147999	0.09958798	0.09773054	0.09670038	0.09643957	0.10016619
1.54130960	0.10192523	0.10182753	0.10114047	0.09925265	0.09739900	0.09637336	0.09611421	0.09979446
1.54384880	0.10158352	0.10148691	0.10080355	0.09891976	0.09706973	0.09604852	0.09579100	0.09942529
1.54638800	0.10124449	0.10114895	0.10046920	0.09858928	0.09674275	0.09572586	0.09546993	0.09905867
1.54892720	0.10090812	0.10081363	0.10013741	0.09826121	0.09641801	0.09540535	0.09515099	0.09869458
1.55146650	0.10057441	0.10048094	0.09980816	0.09793553	0.09609553	0.09508700	0.09483418	0.09833300
1.55400570	0.10024333	0.10015086	0.09948145	0.09761223	0.09577528	0.09477078	0.09451947	0.09797392
1.55654490	0.09991486	0.09982337	0.09915724	0.09729128	0.09545724	0.09445668	0.09420685	0.09761732
1.55908410	0.09958900	0.09949846	0.09883554	0.09697269	0.09514141	0.09414469	0.09389632	0.09726319
1.56162340	0.09926572	0.09917611	0.09851632	0.09665643	0.09482777	0.09383480	0.09358785	0.09691151
1.56416260	0.09894501	0.09885631	0.09819957	0.09634248	0.09451631	0.09352699	0.09328145	0.09656226
1.56670180	0.09862686	0.09853904	0.09788527	0.09603084	0.09420702	0.09322126	0.09297708	0.09621544
1.56924100	0.09831125	0.09822428	0.09757341	0.09572149	0.09389987	0.09291758	0.09267475	0.09587102
1.57178030	0.09799816	0.09791203	0.09726396	0.09541442	0.09359487	0.09261595	0.09237444	0.09552899
1.57431950	0.09768757	0.09760226	0.09695693	0.09510960	0.09329199	0.09231636	0.09207614	0.09518933
1.57685870	0.09737948	0.09729495	0.09665229	0.09480704	0.09299122	0.09201879	0.09177984	0.09485203
1.57939790	0.09707386	0.09699010	0.09635003	0.09450671	0.09269256	0.09172323	0.09148552	0.09451707
1.58193720	0.09677070	0.09668769	0.09605013	0.09420860	0.09239598	0.09142967	0.09119317	0.09418444
1.58447640	0.09646998	0.09638770	0.09575257	0.09391269	0.09210147	0.09113809	0.09090277	0.09385412
1.58701560	0.09617170	0.09609012	0.09545735	0.09361897	0.09180903	0.09084849	0.09061433	0.09352610
1.58955480	0.09587583	0.09579493	0.09516444	0.09332743	0.09151863	0.09056084	0.09032782	0.09320036
1.59209410	0.09558235	0.09550211	0.09487384	0.09303806	0.09123026	0.09027515	0.09004324	0.09287689
1.59463330	0.09529126	0.09521166	0.09458553	0.09275083	0.09094392	0.08999139	0.08976056	0.09255566
1.59717250	0.09500254	0.09492355	0.09429948	0.09246574	0.09065959	0.08970955	0.08947979	0.09223668
1.59971170	0.09471617	0.09463777	0.09401570	0.09218278	0.09037725	0.08942963	0.08920090	0.09191991
1.60225100	0.09443213	0.09435431	0.09373416	0.09190192	0.09009689	0.08915161	0.08892388	0.09160535
1.60479020	0.09415042	0.09407315	0.09345484	0.09162315	0.08981851	0.08887547	0.08864874	0.09129298
1.60732940	0.09387101	0.09379427	0.09317775	0.09134647	0.08954208	0.08860121	0.08837544	0.09098279
1.60986860	0.09359390	0.09351767	0.09290285	0.09107185	0.08926759	0.08832881	0.08810398	0.09067476
1.61240790	0.09331906	0.09324332	0.09263014	0.09079928	0.08899504	0.08805827	0.08783434	0.09036888
1.61494710	0.09304648	0.09297121	0.09235959	0.09052876	0.08872441	0.08778956	0.08756653	0.09006512
1.61748630	0.09277615	0.09270133	0.09209121	0.09026026	0.08845568	0.08752268	0.08730051	0.08976349
1.62002550	0.09250805	0.09243365	0.09182496	0.08999377	0.08818885	0.08725761	0.08703629	0.08946395
1.62256480	0.09224217	0.09216818	0.09156084	0.08972928	0.08792389	0.08699435	0.08677385	0.08916651
1.62510400	0.09197849	0.09190488	0.09129884	0.08946678	0.08766081	0.08673288	0.08651318	0.08887114
1.62764320	0.09171700	0.09164376	0.09103893	0.08920624	0.08739958	0.08647319	0.08625427	0.08857782
1.63018240	0.09145768	0.09138478	0.09078111	0.08894767	0.08714019	0.08621526	0.08599709	0.08828655
1.63272170	0.09120052	0.09112794	0.09052536	0.08869104	0.08688264	0.08595909	0.08574166	0.08799732
1.63526090	0.09094550	0.09087323	0.09027166	0.08843634	0.08662690	0.08570466	0.08548794	0.08771009
1.63780010	0.09069262	0.09062062	0.09002001	0.08818357	0.08637297	0.08545197	0.08523594	0.08742487
1.64033930	0.09044184	0.09037011	0.08977038	0.08793269	0.08612084	0.08520100	0.08498563	0.08714163
1.64287860	0.09019317	0.09012168	0.08952277	0.08768371	0.08587048	0.08495173	0.08473701	0.08686036
1.64541780	0.08994658	0.08987532	0.08927716	0.08743661	0.08562189	0.08470416	0.08449006	0.08658106
1.64795700	0.08970206	0.08963100	0.08903353	0.08719137	0.08537506	0.08445828	0.08424478	0.08630370
1.65049620	0.08945960	0.08938873	0.08879188	0.08694798	0.08512997	0.08421407	0.08400115	0.08602826
1.65303550	0.08921918	0.08914847	0.08855218	0.08670643	0.08488662	0.08397151	0.08375916	0.08575474
1.65557470	0.08898079	0.08891022	0.08831443	0.08646671	0.08464498	0.08373061	0.08351881	0.08548313
1.65811390	0.08874441	0.08867397	0.08807860	0.08622880	0.08440505	0.08349135	0.08328006	0.08521340
1.66065310	0.08851003	0.08843970	0.08784470	0.08599269	0.08416682	0.08325372	0.08304293	0.08494554
1.66319240	0.08827763	0.08820739	0.08761269	0.08575837	0.08393027	0.08301769	0.08280739	0.08467955
1.66573160	0.08804721	0.08797704	0.08738258	0.08552582	0.08369539	0.08278328	0.08257343	0.08441540
1.66827080	0.08781875	0.08774862	0.08715433	0.08529503	0.08346217	0.08255045	0.08234105	0.08415308
1.67081000	0.08759223	0.08752213	0.08692795	0.08506599	0.08323059	0.08231921	0.08211023	0.08389258
1.67334930	0.08736763	0.08729755	0.08670342	0.08483869	0.08300065	0.08208953	0.08188096	0.08363389
1.67588850	0.08714495	0.08707487	0.08648072	0.08461310	0.08277234	0.08186141	0.08165322	0.08337698
1.67842770	0.08692418	0.08685406	0.08625985	0.08438923	0.08254563	0.08163484	0.08142702	0.08312185
1.68096690	0.08670529	0.08663513	0.08604078	0.08416705	0.08232052	0.08140980	0.08120232	0.08286849
1.68350620	0.08648827	0.08641805	0.08582350	0.08394655	0.08209700	0.08118629	0.08097914	0.08261688
1.68604540	0.08627312	0.08620281	0.08560800	0.08372773	0.08187505	0.08096429	0.08075745	0.08236700
1.68858460	0.08605981	0.08598939	0.08539427	0.08351056	0.08165466	0.08074379	0.08053724	0.08211884
1.69112380	0.08584833	0.08577780	0.08518230	0.08329504	0.08143583	0.08052477	0.08031850	0.08187239
1.69366310	0.08563867	0.08556800	0.08497206	0.08308115	0.08121853	0.08030724	0.08010122	0.08162764
1.69620230	0.08543081	0.08535998	0.08476355	0.08286889	0.08100277	0.08009118	0.07988539	0.08138457
1.69874150	0.08522475	0.08515375	0.08455675	0.08265822	0.08078851	0.07987656	0.07967101	0.08114317
1.70128070	0.08502046	0.08494926	0.08435165	0.08244916	0.08057576	0.07966340	0.07945804	0.08090343
1.70382000	0.08481794	0.08474653	0.08414824	0.08224168	0.08036451	0.07945167	0.07924650	0.08066533
1.70635920	0.08461716	0.08454553	0.08394650	0.08203576	0.08015473	0.07924136	0.07903636	0.08042886
1.70889840	0.08441813	0.08434624	0.08374643	0.08183140	0.07994642	0.07903246	0.07882761	0.08019400
1.71143760	0.08422082	0.08414867	0.08354800	0.08162859	0.07973957	0.07882496	0.07862025	0.07996075
1.71397690	0.08402521	0.08395278	0.08335120	0.08142732	0.07953417	0.07861885	0.07841426	0.07972908
1.71651610	0.08383131	0.08375857	0.08315602	0.08122756	0.07933020	0.07841412	0.07820963	0.07949900
1.71905530	0.08363909	0.08356603	0.08296246	0.08102930	0.07912764	0.07821076	0.07800635	0.07927048
1.72159450	0.08344853	0.08337514	0.08277048	0.08083255	0.07892651	0.07800875	0.07780442	0.07904350
1.72413380	0.08325964	0.08318589	0.08258009	0.08063728	0.07872677	0.07780808	0.07760381	0.07881807
1.72667300	0.08307238	0.08299826	0.08239127	0.08044347	0.07852841	0.07760876	0.07740452	0.07859416
1.72921220	0.08288676	0.08281225	0.08220400	0.08025113	0.07833144	0.07741075	0.07720654	0.07837177
1.73175140	0.08270275	0.08262783	0.08201828	0.08006023	0.07813582	0.07721406	0.07700985	0.07815087
1.73429070	0.08252035	0.08244500	0.08183409	0.07987077	0.07794156	0.07701866	0.07681446	0.07793146
1.73682990	0.08233954	0.08226374	0.08165141	0.07968272	0.07774865	0.07682456	0.07662033	0.07771352
1.73936910	0.08216031	0.08208405	0.08147023	0.07949609	0.07755706	0.07663174	0.07642747	0.07749705
1.74190830	0.08198263	0.08190590	0.08129055	0.07931086	0.07736679	0.07644019	0.07623587	0.07728202
1.74444760	0.08180651	0.08172928	0.08111235	0.07912701	0.07717783	0.07624989	0.07604551	0.07706843
1.74698680	0.08163193	0.08155419	0.08093561	0.07894453	0.07699017	0.07606085	0.07585638	0.07685626
1.74952600	0.08145888	0.08138060	0.08076033	0.07876341	0.07680379	0.07587304	0.07566848	0.07664551
1.75206520	0.08128733	0.08120851	0.08058648	0.07858364	0.07661868	0.07568645	0.07548179	0.07643615
1.75460450	0.08111729	0.08103789	0.08041407	0.07840521	0.07643484	0.07550108	0.07529629	0.07622818
1.75714370	0.08094873	0.08086875	0.08024306	0.07822811	0.07625225	0.07531692	0.07511199	0.07602158
1.75968290	0.08078164	0.08070107	0.08007346	0.07805231	0.07607090	0.07513394	0.07492887	0.07581634
1.76222210	0.08061602	0.08053482	0.07990525	0.07787782	0.07589078	0.07495216	0.07474692	0.07561245
1.76476140	0.08045184	0.08037001	0.07973842	0.07770462	0.07571187	0.07477154	0.07456613	0.07540990
1.76730060	0.08028910	0.08020661	0.07957295	0.07753269	0.07553417	0.07459209	0.07438649	0.07520867
1.76983980	0.08012777	0.08004462	0.07940883	0.07736203	0.07535767	0.07441378	0.07420798	0.07500875
1.77237900	0.07996786	0.07988402	0.07924605	0.07719262	0.07518235	0.07423662	0.07403061	0.07481013
1.77491830	0.07980934	0.07972480	0.07908460	0.07702445	0.07500821	0.07406059	0.07385435	0.07461280
1.77745750	0.07965221	0.07956695	0.07892446	0.07685751	0.07483523	0.07388568	0.07367920	0.07441675
1.77999670	0.07949644	0.07941044	0.07876562	0.07669179	0.07466339	0.07371188	0.07350514	0.07422195
1.78253590	0.07934204	0.07925528	0.07860807	0.07652727	0.07449270	0.07353917	0.07333217	0.07402841
1.78507520	0.07918898	0.07910145	0.07845180	0.07636395	0.07432314	0.07336756	0.07316028	0.07383611
1.78761440	0.07903725	0.07894894	0.07829679	0.07620181	0.07415470	0.07319702	0.07298945	0.07364503
1.79015360	0.07888684	0.07879772	0.07814303	0.07604084	0.07398736	0.07302755	0.07281968	0.07345517
1.79269280	0.07873774	0.07864780	0.07799051	0.07588103	0.07382112	0.07285914	0.07265096	0.07326651
1.79523210	0.07858993	0.07849916	0.07783922	0.07572237	0.07365597	0.07269177	0.07248327	0.07307904
1.79777130	0.07844341	0.07835178	0.07768915	0.07556484	0.07349188	0.07252544	0.07231660	0.07289276
1.80031050	0.07829815	0.07820565	0.07754027	0.07540843	0.07332887	0.07236014	0.07215095	0.07270763
1.80284970	0.07815415	0.07806076	0.07739258	0.07525314	0.07316690	0.07219585	0.07198631	0.07252367
1.80538900	0.07801140	0.07791710	0.07724608	0.07509895	0.07300598	0.07203257	0.07182265	0.07234085
1.80792820	0.07786987	0.07777465	0.07710073	0.07494584	0.07284609	0.07187028	0.07165999	0.07215916
1.81046740	0.07772957	0.07763341	0.07695654	0.07479381	0.07268722	0.07170897	0.07149829	0.07197859
1.81300660	0.07759047	0.07749336	0.07681349	0.07464285	0.07252936	0.07154864	0.07133757	0.07179913
1.81554590	0.07745257	0.07735448	0.07667157	0.07449294	0.07237249	0.07138928	0.07117779	0.07162076
1.81808510	0.07731584	0.07721677	0.07653076	0.07434407	0.07221662	0.07123087	0.07101896	0.07144348
1.82062430	0.07718029	0.07708021	0.07639106	0.07419623	0.07206172	0.07107340	0.07086106	0.07126728
1.82316350	0.07704589	0.07694479	0.07625245	0.07404941	0.07190779	0.07091686	0.07070408	0.07109213
1.82570280	0.07691264	0.07681050	0.07611491	0.07390360	0.07175482	0.07076125	0.07054802	0.07091804
1.82824200	0.07678051	0.07667733	0.07597845	0.07375879	0.07160279	0.07060656	0.07039287	0.07074499
1.83078120	0.07664951	0.07654525	0.07584303	0.07361496	0.07145169	0.07045276	0.07023860	0.07057296
1.83332040	0.07651961	0.07641427	0.07570866	0.07347210	0.07130152	0.07029986	0.07008522	0.07040195
1.83585970	0.07639081	0.07628437	0.07557532	0.07333020	0.07115226	0.07014784	0.06993272	0.07023195
1.83839890	0.07626309	0.07615553	0.07544300	0.07318926	0.07100391	0.06999669	0.06978107	0.07006293
1.84093810	0.07613644	0.07602774	0.07531169	0.07304925	0.07085644	0.06984641	0.06963029	0.06989490
1.84347730	0.07601085	0.07590100	0.07518136	0.07291017	0.07070986	0.06969698	0.06948034	0.06972784
1.84601660	0.07588630	0.07577528	0.07505202	0.07277200	0.07056415	0.06954839	0.06933123	0.06956174
1.84855580	0.07576278	0.07565058	0.07492365	0.07263474	0.07041930	0.06940064	0.06918294	0.06939659
1.85109500	0.07564028	0.07552688	0.07479624	0.07249837	0.07027530	0.06925370	0.06903547	0.06923238
1.85363420	0.07551879	0.07540418	0.07466977	0.07236289	0.07013213	0.06910758	0.06888880	0.06906909
1.85617350	0.07539830	0.07528245	0.07454423	0.07222827	0.06998980	0.06896227	0.06874293	0.06890671
1.85871270	0.07527879	0.07516169	0.07441962	0.07209451	0.06984828	0.06881774	0.06859784	0.06874524
1.86125190	0.07516025	0.07504189	0.07429591	0.07196160	0.06970758	0.06867400	0.06845353	0.06858467
1.86379110	0.07504267	0.07492303	0.07417310	0.07182953	0.06956767	0.06853103	0.06830998	0.06842497
1.86633040	0.07492603	0.07480510	0.07405118	0.07169828	0.06942854	0.06838882	0.06816719	0.06826614
1.86886960	0.07481033	0.07468809	0.07393013	0.07156784	0.06929020	0.06824737	0.06802514	0.06810818
1.87140880	0.07469555	0.07457198	0.07380994	0.07143821	0.06915262	0.06810666	0.06788383	0.06795106
1.87394800	0.07458168	0.07445676	0.07369060	0.07130937	0.06901579	0.06796668	0.06774325	0.06779478
1.87648730	0.07446871	0.07434243	0.07357209	0.07118130	0.06887971	0.06782743	0.06760338	0.06763932
1.87902650	0.07435662	0.07422897	0.07345441	0.07105401	0.06874437	0.06768889	0.06746422	0.06748468
1.88156570	0.07424541	0.07411636	0.07333754	0.07092748	0.06860975	0.06755105	0.06732576	0.06733085
1.88410490	0.07413505	0.07400460	0.07322148	0.07080169	0.06847584	0.06741391	0.06718798	0.06717780
1.88664420	0.07402554	0.07389367	0.07310620	0.07067663	0.06834264	0.06727745	0.06705088	0.06702555
1.88918340	0.07391687	0.07378356	0.07299170	0.07055230	0.06821014	0.06714167	0.06691445	0.06687406
1.89172260	0.07380902	0.07367426	0.07287796	0.07042868	0.06807831	0.06700655	0.06677868	0.06672334
1.89426180	0.07370199	0.07356575	0.07276498	0.07030576	0.06794716	0.06687208	0.06664356	0.06657336
1.89680110	0.07359575	0.07345803	0.07265274	0.07018354	0.06781668	0.06673827	0.06650908	0.06642413
1.89934030	0.07349030	0.07335108	0.07254122	0.07006199	0.06768684	0.06660509	0.06637523	0.06627563
1.90187950	0.07338563	0.07324489	0.07243043	0.06994111	0.06755765	0.06647253	0.06624200	0.06612784
1.90441870	0.07328172	0.07313945	0.07232033	0.06982089	0.06742909	0.06634059	0.06610938	0.06598077
1.90695800	0.07317855	0.07303474	0.07221094	0.06970131	0.06730116	0.06620926	0.06597736	0.06583439
1.90949720	0.07307613	0.07293076	0.07210222	0.06958238	0.06717384	0.06607852	0.06584593	0.06568870
1.91203640	0.07297444	0.07282748	0.07199417	0.06946406	0.06704712	0.06594838	0.06571509	0.06554368
1.91457560	0.07287345	0.07272491	0.07188678	0.06934635	0.06692099	0.06581880	0.06558482	0.06539933
1.91711490	0.07277317	0.07262302	0.07178004	0.06922925	0.06679544	0.06568980	0.06545512	0.06525564
1.91965410	0.07267358	0.07252181	0.07167393	0.06911274	0.06667046	0.06556136	0.06532597	0.06511259
1.92219330	0.07257467	0.07242126	0.07156845	0.06899681	0.06654605	0.06543347	0.06519736	0.06497018
1.92473250	0.07247642	0.07232136	0.07146357	0.06888145	0.06642219	0.06530612	0.06506929	0.06482839
1.92727180	0.07237883	0.07222210	0.07135929	0.06876665	0.06629887	0.06517930	0.06494175	0.06468722
1.92981100	0.07228188	0.07212346	0.07125560	0.06865239	0.06617608	0.06505300	0.06481472	0.06454665
1.93235020	0.07218555	0.07202544	0.07115248	0.06853867	0.06605382	0.06492721	0.06468820	0.06440668
1.93488940	0.07208985	0.07192802	0.07104993	0.06842547	0.06593206	0.06480192	0.06456218	0.06426729
1.93742870	0.07199475	0.07183119	0.07094793	0.06831279	0.06581081	0.06467713	0.06443665	0.06412847
1.93996790	0.07190024	0.07173494	0.07084646	0.06820062	0.06569005	0.06455281	0.06431160	0.06399022
1.94250710	0.07180631	0.07163925	0.07074553	0.06808893	0.06556977	0.06442898	0.06418702	0.06385252
1.94504630	0.07171295	0.07154412	0.07064511	0.06797773	0.06544997	0.06430561	0.06406291	0.06371536
1.94758560	0.07162015	0.07144953	0.07054520	0.06786700	0.06533063	0.06418269	0.06393924	0.06357874
1.95012480	0.07152790	0.07135548	0.07044578	0.06775673	0.06521174	0.06406022	0.06381602	0.06344263
1.95266400	0.07143617	0.07126193	0.07034683	0.06764691	0.06509329	0.06393819	0.06369323	0.06330705
1.95520320	0.07134497	0.07116890	0.07024836	0.06753752	0.06497528	0.06381658	0.06357087	0.06317196
1.95774250	0.07125428	0.07107636	0.07015035	0.06742857	0.06485769	0.06369540	0.06344892	0.06303737
1.96028170	0.07116408	0.07098430	0.07005278	0.06732003	0.06474051	0.06357462	0.06332738	0.06290326
1.96282090	0.07107437	0.07089272	0.06995565	0.06721190	0.06462374	0.06345424	0.06320624	0.06276963
1.96536010	0.07098512	0.07080159	0.06985894	0.06710417	0.06450736	0.06333426	0.06308549	0.06263646
1.96789940	0.07089634	0.07071090	0.06976264	0.06699682	0.06439137	0.06321465	0.06296512	0.06250374
1.97043860	0.07080801	0.07062066	0.06966674	0.06688984	0.06427575	0.06309542	0.06284512	0.06237147
1.97297780	0.07072012	0.07053083	0.06957122	0.06678323	0.06416050	0.06297655	0.06272548	0.06223963
1.97551700	0.07063265	0.07044142	0.06947609	0.06667697	0.06404560	0.06285804	0.06260619	0.06210822
1.97805630	0.07054559	0.07035240	0.06938131	0.06657106	0.06393105	0.06273987	0.06248725	0.06197722
1.98059550	0.07045894	0.07026377	0.06928690	0.06646548	0.06381684	0.06262204	0.06236864	0.06184663
1.98313470	0.07037267	0.07017552	0.06919282	0.06636022	0.06370295	0.06250454	0.06225037	0.06171644
1.98567390	0.07028678	0.07008763	0.06909907	0.06625527	0.06358938	0.06238735	0.06213240	0.06158663
1.98821320	0.07020126	0.07000009	0.06900564	0.06615062	0.06347612	0.06227048	0.06201475	0.06145720
1.99075240	0.07011609	0.06991289	0.06891252	0.06604626	0.06336316	0.06215391	0.06189740	0.06132813
1.99329160	0.07003126	0.06982602	0.06881970	0.06594218	0.06325049	0.06203762	0.06178034	0.06119943
1.99583080	0.06994676	0.06973946	0.06872716	0.06583837	0.06313809	0.06192163	0.06166356	0.06107107
1.99837010	0.06986258	0.06965321	0.06863489	0.06573482	0.06302597	0.06180590	0.06154705	0.06094305
2.00090930	0.06977870	0.06956725	0.06854288	0.06563152	0.06291411	0.06169044	0.06143082	0.06081537
2.00344850	0.06969512	0.06948158	0.06845113	0.06552846	0.06280250	0.06157524	0.06131483	0.06068800
2.00598770	0.06961182	0.06939617	0.06835961	0.06542563	0.06269114	0.06146029	0.06119910	0.06056095
2.00852700	0.06952879	0.06931102	0.06826832	0.06532301	0.06258000	0.06134557	0.06108361	0.06043420
2.01106620	0.06944602	0.06922612	0.06817725	0.06522060	0.06246910	0.06123109	0.06096834	0.06030774
2.01360540	0.06936350	0.06914144	0.06808638	0.06511839	0.06235840	0.06111683	0.06085330	0.06018156
2.01614460	0.06928121	0.06905700	0.06799571	0.06501637	0.06224792	0.06100278	0.06073848	0.06005567
2.01868390	0.06919915	0.06897276	0.06790521	0.06491452	0.06213763	0.06088893	0.06062386	0.05993004
2.02122310	0.06911730	0.06888872	0.06781489	0.06481284	0.06202753	0.06077529	0.06050944	0.05980466
2.02376230	0.06903565	0.06880488	0.06772473	0.06471132	0.06191760	0.06066183	0.06039520	0.05967954
2.02630150	0.06895419	0.06872120	0.06763472	0.06460995	0.06180785	0.06054855	0.06028115	0.05955466
2.02884080	0.06887290	0.06863770	0.06754485	0.06450871	0.06169826	0.06043544	0.06016727	0.05943000
2.03138000	0.06879179	0.06855434	0.06745510	0.06440760	0.06158882	0.06032250	0.06005355	0.05930557
2.03391920	0.06871082	0.06847113	0.06736547	0.06430660	0.06147952	0.06020971	0.05993999	0.05918135
2.03645840	0.06863000	0.06838805	0.06727595	0.06420572	0.06137036	0.06009706	0.05982658	0.05905734
2.03899770	0.06854931	0.06830509	0.06718652	0.06410493	0.06126132	0.05998455	0.05971331	0.05893353
2.04153690	0.06846874	0.06822223	0.06709717	0.06400422	0.06115240	0.05987217	0.05960016	0.05880990
2.04407610	0.06838828	0.06813948	0.06700789	0.06390360	0.06104359	0.05975992	0.05948714	0.05868645
2.04661530	0.06830791	0.06805680	0.06691868	0.06380305	0.06093487	0.05964777	0.05937424	0.05856317
2.04915460	0.06822763	0.06797420	0.06682951	0.06370255	0.06082625	0.05953573	0.05926145	0.05844005
2.05169380	0.06814743	0.06789167	0.06674039	0.06360210	0.06071771	0.05942379	0.05914875	0.05831709
2.05423300	0.06806728	0.06780918	0.06665129	0.06350169	0.06060924	0.05931194	0.05903615	0.05819427
2.05677220	0.06798719	0.06772674	0.06656221	0.06340131	0.06050084	0.05920017	0.05892362	0.05807159
2.05931150	0.06790714	0.06764432	0.06647314	0.06330095	0.06039249	0.05908847	0.05881118	0.05794904
2.06185070	0.06782712	0.06756192	0.06638407	0.06320060	0.06028420	0.05897683	0.05869880	0.05782661
2.06438990	0.06774711	0.06747953	0.06629498	0.06310025	0.06017594	0.05886526	0.05858648	0.05770429
2.06692910	0.06766711	0.06739714	0.06620587	0.06299989	0.06006771	0.05875373	0.05847422	0.05758208
2.06946840	0.06758711	0.06731473	0.06611672	0.06289951	0.05995951	0.05864224	0.05836200	0.05745997
2.07200760	0.06750709	0.06723229	0.06602752	0.06279911	0.05985132	0.05853079	0.05824982	0.05733794
2.07454680	0.06742705	0.06714982	0.06593828	0.06269867	0.05974313	0.05841936	0.05813766	0.05721599
2.07708600	0.06734696	0.06706730	0.06584896	0.06259819	0.05963495	0.05830795	0.05802553	0.05709412
2.07962530	0.06726683	0.06698472	0.06575957	0.06249765	0.05952675	0.05819655	0.05791341	0.05697231
2.08216450	0.06718664	0.06690207	0.06567009	0.06239704	0.05941854	0.05808516	0.05780130	0.05685056
2.08470370	0.06710638	0.06681934	0.06558051	0.06229637	0.05931030	0.05797376	0.05768919	0.05672886
2.08724290	0.06702604	0.06673652	0.06549083	0.06219561	0.05920202	0.05786235	0.05757707	0.05660720
2.08978220	0.06694560	0.06665360	0.06540103	0.06209476	0.05909371	0.05775091	0.05746494	0.05648558
2.09232140	0.06686506	0.06657056	0.06531110	0.06199381	0.05898534	0.05763946	0.05735279	0.05636398
2.09486060	0.06678441	0.06648741	0.06522103	0.06189275	0.05887692	0.05752797	0.05724060	0.05624241
2.09739980	0.06670364	0.06640412	0.06513082	0.06179157	0.05876843	0.05741643	0.05712838	0.05612084
2.09993910	0.06662272	0.06632068	0.06504045	0.06169027	0.05865987	0.05730485	0.05701612	0.05599928
2.10247830	0.06654167	0.06623709	0.06494991	0.06158884	0.05855123	0.05719321	0.05690381	0.05587772
2.10501750	0.06646046	0.06615334	0.06485919	0.06148725	0.05844250	0.05708151	0.05679143	0.05575615
2.10755670	0.06637908	0.06606941	0.06476828	0.06138552	0.05833367	0.05696975	0.05667900	0.05563456
2.11009600	0.06629752	0.06598530	0.06467718	0.06128363	0.05822474	0.05685790	0.05656649	0.05551295
2.11263520	0.06621578	0.06590099	0.06458588	0.06118157	0.05811570	0.05674597	0.05645390	0.05539131
2.11517440	0.06613384	0.06581647	0.06449435	0.06107933	0.05800655	0.05663395	0.05634123	0.05526963
2.11771360	0.06605169	0.06573174	0.06440260	0.06097690	0.05789726	0.05652183	0.05622847	0.05514790
2.12025290	0.06596932	0.06564679	0.06431062	0.06087429	0.05778785	0.05640961	0.05611560	0.05502613
2.12279210	0.06588673	0.06556160	0.06421839	0.06077146	0.05767829	0.05629728	0.05600264	0.05490429
2.12533130	0.06580389	0.06547616	0.06412591	0.06066843	0.05756859	0.05618483	0.05588956	0.05478239
2.12787050	0.06572081	0.06539047	0.06403316	0.06056518	0.05745873	0.05607226	0.05577637	0.05466042
2.13040980	0.06563747	0.06530451	0.06394015	0.06046171	0.05734872	0.05595955	0.05566305	0.05453838
2.13294900	0.06555387	0.06521828	0.06384685	0.06035800	0.05723853	0.05584671	0.05554960	0.05441625
2.13548820	0.06546998	0.06513176	0.06375326	0.06025405	0.05712817	0.05573373	0.05543601	0.05429403
2.13802740	0.06538581	0.06504495	0.06365937	0.06014984	0.05701763	0.05562059	0.05532228	0.05417171
2.14056670	0.06530134	0.06495783	0.06356517	0.06004538	0.05690690	0.05550730	0.05520840	0.05404929
2.14310590	0.06521656	0.06487040	0.06347066	0.05994066	0.05679597	0.05539385	0.05509436	0.05392676
2.14564510	0.06513147	0.06478265	0.06337582	0.05983566	0.05668485	0.05528023	0.05498016	0.05380411
2.14818430	0.06504605	0.06469457	0.06328064	0.05973039	0.05657351	0.05516643	0.05486580	0.05368134
2.15072360	0.06496029	0.06460615	0.06318512	0.05962482	0.05646197	0.05505246	0.05475126	0.05355845
2.15326280	0.06487419	0.06451738	0.06308925	0.05951897	0.05635020	0.05493829	0.05463654	0.05343542
2.15580200	0.06478774	0.06442824	0.06299302	0.05941280	0.05623820	0.05482394	0.05452164	0.05331225
2.15834120	0.06470092	0.06433874	0.06289642	0.05930633	0.05612597	0.05470939	0.05440655	0.05318894
2.16088050	0.06461373	0.06424887	0.06279945	0.05919955	0.05601350	0.05459463	0.05429126	0.05306548
2.16341970	0.06452616	0.06415860	0.06270209	0.05909244	0.05590079	0.05447966	0.05417577	0.05294186
2.16595890	0.06443820	0.06406794	0.06260433	0.05898500	0.05578782	0.05436448	0.05406007	0.05281809
2.16849810	0.06434984	0.06397688	0.06250618	0.05887722	0.05567460	0.05424908	0.05394416	0.05269414
2.17103740	0.06426107	0.06388541	0.06240761	0.05876910	0.05556111	0.05413346	0.05382803	0.05257002
2.17357660	0.06417188	0.06379351	0.06230863	0.05866063	0.05544736	0.05401760	0.05371168	0.05244573
2.17611580	0.06408227	0.06370119	0.06220923	0.05855180	0.05533333	0.05390150	0.05359510	0.05232125
2.17865500	0.06399223	0.06360843	0.06210939	0.05844261	0.05521902	0.05378517	0.05347828	0.05219659
2.18119430	0.06390174	0.06351522	0.06200911	0.05833305	0.05510442	0.05366858	0.05336123	0.05207173
2.18373350	0.06381080	0.06342156	0.06190838	0.05822311	0.05498953	0.05355175	0.05324393	0.05194667
2.18627270	0.06371940	0.06332744	0.06180720	0.05811280	0.05487435	0.05343465	0.05312639	0.05182142
2.18881190	0.06362754	0.06323285	0.06170556	0.05800209	0.05475886	0.05331730	0.05300859	0.05169596
2.19135120	0.06353520	0.06313778	0.06160345	0.05789098	0.05464307	0.05319968	0.05289053	0.05157028
2.19389040	0.06344238	0.06304223	0.06150086	0.05777948	0.05452696	0.05308179	0.05277221	0.05144439
2.19642960	0.06334906	0.06294618	0.06139778	0.05766757	0.05441054	0.05296362	0.05265363	0.05131827
2.19896880	0.06325525	0.06284963	0.06129422	0.05755525	0.05429380	0.05284517	0.05253477	0.05119194
2.20150810	0.06316093	0.06275258	0.06119016	0.05744251	0.05417672	0.05272643	0.05241563	0.05106537
2.20404730	0.06306609	0.06265500	0.06108559	0.05732935	0.05405932	0.05260741	0.05229621	0.05093857
2.20658650	0.06297073	0.06255691	0.06098051	0.05721576	0.05394158	0.05248809	0.05217651	0.05081153
2.20912570	0.06287485	0.06245828	0.06087492	0.05710173	0.05382350	0.05236847	0.05205652	0.05068425
2.21166500	0.06277842	0.06235912	0.06076880	0.05698727	0.05370507	0.05224855	0.05193624	0.05055673
2.21420420	0.06268146	0.06225941	0.06066216	0.05687236	0.05358629	0.05212833	0.05181566	0.05042895
2.21674340	0.06258394	0.06215916	0.06055497	0.05675700	0.05346716	0.05200779	0.05169478	0.05030092
2.21928260	0.06248586	0.06205834	0.06044725	0.05664119	0.05334767	0.05188694	0.05157359	0.05017264
2.22182190	0.06238722	0.06195696	0.06033897	0.05652492	0.05322781	0.05176577	0.05145209	0.05004409
2.22436110	0.06228800	0.06185501	0.06023015	0.05640818	0.05310759	0.05164428	0.05133029	0.04991528
2.22690030	0.06218821	0.06175248	0.06012076	0.05629097	0.05298700	0.05152246	0.05120816	0.04978620
2.22943950	0.06208783	0.06164937	0.06001081	0.05617329	0.05286604	0.05140031	0.05108572	0.04965685
2.23197880	0.06198686	0.06154567	0.05990028	0.05605513	0.05274469	0.05127783	0.05096295	0.04952723
2.23451800	0.06188530	0.06144137	0.05978918	0.05593650	0.05262297	0.05115502	0.05083986	0.04939733
2.23705720	0.06178312	0.06133647	0.05967750	0.05581737	0.05250085	0.05103186	0.05071643	0.04926714
2.23959640	0.06168034	0.06123096	0.05956523	0.05569775	0.05237835	0.05090836	0.05059268	0.04913668
2.24213570	0.06157694	0.06112483	0.05945237	0.05557764	0.05225546	0.05078452	0.05046859	0.04900593
2.24467490	0.06147292	0.06101809	0.05933891	0.05545703	0.05213217	0.05066033	0.05034416	0.04887489
2.24721410	0.06136827	0.06091072	0.05922485	0.05533592	0.05200848	0.05053578	0.05021938	0.04874356
2.24975330	0.06126299	0.06080272	0.05911018	0.05521430	0.05188438	0.05041088	0.05009427	0.04861193
2.25229260	0.06115706	0.06069408	0.05899490	0.05509217	0.05175989	0.05028563	0.04996880	0.04848001
2.25483180	0.06105050	0.06058481	0.05887901	0.05496953	0.05163498	0.05016001	0.04984299	0.04834778
2.25737100	0.06094328	0.06047488	0.05876249	0.05484637	0.05150967	0.05003403	0.04971682	0.04821526
2.25991020	0.06083540	0.06036431	0.05864536	0.05472269	0.05138394	0.04990768	0.04959030	0.04808243
2.26244950	0.06072687	0.06025308	0.05852759	0.05459849	0.05125779	0.04978097	0.04946342	0.04794930
2.26498870	0.06061767	0.06014119	0.05840919	0.05447377	0.05113123	0.04965389	0.04933619	0.04781586
2.26752790	0.06050780	0.06002863	0.05829015	0.05434851	0.05100424	0.04952643	0.04920859	0.04768211
2.27006710	0.06039725	0.05991541	0.05817048	0.05422272	0.05087683	0.04939860	0.04908063	0.04754805
2.27260640	0.06028603	0.05980151	0.05805016	0.05409640	0.05074900	0.04927040	0.04895230	0.04741368
2.27514560	0.06017412	0.05968693	0.05792920	0.05396955	0.05062074	0.04914181	0.04882360	0.04727899
2.27768480	0.06006152	0.05957167	0.05780758	0.05384215	0.05049204	0.04901285	0.04869454	0.04714398
2.28022400	0.05994823	0.05945572	0.05768531	0.05371421	0.05036292	0.04888350	0.04856510	0.04700866
2.28276330	0.05983425	0.05933908	0.05756238	0.05358573	0.05023337	0.04875378	0.04843529	0.04687301
2.28530250	0.05971956	0.05922175	0.05743880	0.05345670	0.05010337	0.04862366	0.04830511	0.04673705
2.28784170	0.05960417	0.05910372	0.05731455	0.05332712	0.04997294	0.04849316	0.04817455	0.04660077
2.29038090	0.05948806	0.05898499	0.05718963	0.05319700	0.04984208	0.04836228	0.04804362	0.04646416
2.29292020	0.05937125	0.05886556	0.05706405	0.05306632	0.04971077	0.04823100	0.04791231	0.04632723
2.29545940	0.05925373	0.05874542	0.05693780	0.05293509	0.04957902	0.04809933	0.04778061	0.04618998
2.29799860	0.05913548	0.05862457	0.05681088	0.05280330	0.04944684	0.04796727	0.04764854	0.04605240
2.30053780	0.05901651	0.05850301	0.05668328	0.05267096	0.04931420	0.04783482	0.04751609	0.04591450
2.30307710	0.05889682	0.05838073	0.05655500	0.05253807	0.04918113	0.04770198	0.04738326	0.04577627
2.30561630	0.05877640	0.05825773	0.05642605	0.05240461	0.04904761	0.04756875	0.04725004	0.04563771
2.30815550	0.05865525	0.05813401	0.05629641	0.05227059	0.04891364	0.04743511	0.04711644	0.04549883
2.31069470	0.05853337	0.05800957	0.05616609	0.05213602	0.04877923	0.04730109	0.04698246	0.04535962
2.31323400	0.05841076	0.05788440	0.05603509	0.05200088	0.04864437	0.04716667	0.04684809	0.04522008
2.31577320	0.05828740	0.05775851	0.05590341	0.05186518	0.04850907	0.04703185	0.04671334	0.04508022
2.31831240	0.05816330	0.05763189	0.05577104	0.05172892	0.04837331	0.04689664	0.04657820	0.04494003
2.32085160	0.05803847	0.05750453	0.05563798	0.05159209	0.04823711	0.04676103	0.04644268	0.04479951
2.32339090	0.05791289	0.05737644	0.05550423	0.05145471	0.04810047	0.04662503	0.04630677	0.04465867
2.32593010	0.05778656	0.05724762	0.05536979	0.05131676	0.04796337	0.04648863	0.04617048	0.04451749
2.32846930	0.05765949	0.05711806	0.05523467	0.05117825	0.04782583	0.04635183	0.04603381	0.04437600
2.33100850	0.05753167	0.05698777	0.05509885	0.05103917	0.04768783	0.04621464	0.04589675	0.04423418
2.33354780	0.05740310	0.05685673	0.05496234	0.05089953	0.04754940	0.04607705	0.04575930	0.04409203
2.33608700	0.05727377	0.05672496	0.05482514	0.05075933	0.04741051	0.04593907	0.04562147	0.04394956
2.33862620	0.05714370	0.05659245	0.05468725	0.05061857	0.04727118	0.04580069	0.04548326	0.04380676
2.34116540	0.05701287	0.05645920	0.05454867	0.05047724	0.04713140	0.04566192	0.04534467	0.04366365
2.34370470	0.05688129	0.05632521	0.05440940	0.05033536	0.04699118	0.04552276	0.04520569	0.04352021
2.34624390	0.05674895	0.05619047	0.05426943	0.05019291	0.04685052	0.04538320	0.04506633	0.04337645
2.34878310	0.05661586	0.05605500	0.05412878	0.05004991	0.04670941	0.04524326	0.04492660	0.04323238
2.35132230	0.05648202	0.05591878	0.05398744	0.04990634	0.04656786	0.04510292	0.04478648	0.04308799
2.35386160	0.05634741	0.05578182	0.05384540	0.04976222	0.04642587	0.04496219	0.04464599	0.04294328
2.35640080	0.05621205	0.05564412	0.05370268	0.04961755	0.04628344	0.04482108	0.04450512	0.04279825
2.35894000	0.05607594	0.05550568	0.05355927	0.04947232	0.04614057	0.04467958	0.04436387	0.04265291
2.36147920	0.05593907	0.05536649	0.05341518	0.04932654	0.04599727	0.04453769	0.04422225	0.04250727
2.36401850	0.05580144	0.05522657	0.05327040	0.04918020	0.04585353	0.04439542	0.04408026	0.04236131
2.36655770	0.05566306	0.05508591	0.05312493	0.04903332	0.04570936	0.04425277	0.04393790	0.04221504
2.36909690	0.05552393	0.05494451	0.05297879	0.04888589	0.04556475	0.04410974	0.04379516	0.04206847
2.37163610	0.05538404	0.05480237	0.05283196	0.04873791	0.04541972	0.04396633	0.04365206	0.04192160
2.37417540	0.05524340	0.05465950	0.05268446	0.04858940	0.04527426	0.04382254	0.04350860	0.04177442
2.37671460	0.05510201	0.05451589	0.05253627	0.04844034	0.04512837	0.04367837	0.04336477	0.04162695
2.37925380	0.05495987	0.05437155	0.05238742	0.04829074	0.04498206	0.04353384	0.04322058	0.04147918
2.38179300	0.05481698	0.05422648	0.05223789	0.04814061	0.04483533	0.04338893	0.04307602	0.04133111
2.38433230	0.05467335	0.05408067	0.05208769	0.04798994	0.04468818	0.04324366	0.04293112	0.04118275
2.38687150	0.05452896	0.05393414	0.05193682	0.04783874	0.04454061	0.04309802	0.04278585	0.04103410
2.38941070	0.05438384	0.05378688	0.05178528	0.04768701	0.04439264	0.04295201	0.04264024	0.04088517
2.39194990	0.05423797	0.05363890	0.05163309	0.04753476	0.04424425	0.04280565	0.04249427	0.04073595
2.39448920	0.05409136	0.05349020	0.05148023	0.04738199	0.04409545	0.04265893	0.04234796	0.04058645
2.39702840	0.05394402	0.05334077	0.05132672	0.04722870	0.04394624	0.04251185	0.04220130	0.04043668
2.39956760	0.05379594	0.05319064	0.05117255	0.04707489	0.04379664	0.04236442	0.04205430	0.04028662
2.40210680	0.05364712	0.05303978	0.05101773	0.04692057	0.04364663	0.04221664	0.04190696	0.04013630
2.40464610	0.05349758	0.05288822	0.05086226	0.04676574	0.04349623	0.04206851	0.04175929	0.03998571
2.40718530	0.05334731	0.05273595	0.05070616	0.04661040	0.04334544	0.04192004	0.04161128	0.03983485
2.40972450	0.05319631	0.05258297	0.05054941	0.04645457	0.04319425	0.04177122	0.04146294	0.03968373
2.41226370	0.05304460	0.05242929	0.05039202	0.04629823	0.04304268	0.04162207	0.04131428	0.03953235
2.41480300	0.05289216	0.05227491	0.05023400	0.04614141	0.04289073	0.04147259	0.04116529	0.03938072
2.41734220	0.05273901	0.05211984	0.05007536	0.04598409	0.04273840	0.04132277	0.04101598	0.03922884
2.41988140	0.05258515	0.05196407	0.04991609	0.04582629	0.04258570	0.04117263	0.04086636	0.03907671
2.42242060	0.05243057	0.05180762	0.04975620	0.04566801	0.04243262	0.04102217	0.04071642	0.03892433
2.42495990	0.05227530	0.05165049	0.04959569	0.04550925	0.04227918	0.04087138	0.04056617	0.03877171
2.42749910	0.05211932	0.05149267	0.04943457	0.04535002	0.04212537	0.04072028	0.04041562	0.03861886
2.43003830	0.05196265	0.05133418	0.04927285	0.04519032	0.04197121	0.04056887	0.04026477	0.03846578
2.43257750	0.05180528	0.05117502	0.04911052	0.04503016	0.04181669	0.04041715	0.04011361	0.03831246
2.43511680	0.05164723	0.05101519	0.04894760	0.04486953	0.04166182	0.04026512	0.03996216	0.03815893
2.43765600	0.05148849	0.05085471	0.04878408	0.04470846	0.04150660	0.04011279	0.03981043	0.03800517
2.44019520	0.05132908	0.05069356	0.04861998	0.04454694	0.04135104	0.03996017	0.03965840	0.03785120
2.44273440	0.05116898	0.05053176	0.04845530	0.04438497	0.04119515	0.03980726	0.03950610	0.03769702
2.44527370	0.05100822	0.05036931	0.04829003	0.04422257	0.04103892	0.03965406	0.03935351	0.03754263
2.44781290	0.05084679	0.05020622	0.04812420	0.04405973	0.04088236	0.03950057	0.03920066	0.03738803
2.45035210	0.05068470	0.05004250	0.04795781	0.04389647	0.04072548	0.03934681	0.03904753	0.03723324
2.45289130	0.05052196	0.04987814	0.04779085	0.04373278	0.04056829	0.03919277	0.03889414	0.03707826
2.45543060	0.05035857	0.04971315	0.04762334	0.04356868	0.04041078	0.03903847	0.03874049	0.03692309
2.45796980	0.05019453	0.04954755	0.04745528	0.04340417	0.04025295	0.03888389	0.03858659	0.03676774
2.46050900	0.05002985	0.04938132	0.04728668	0.04323925	0.04009483	0.03872906	0.03843243	0.03661220
2.46304820	0.04986454	0.04921449	0.04711754	0.04307393	0.03993641	0.03857398	0.03827803	0.03645650
2.46558750	0.04969860	0.04904706	0.04694788	0.04290822	0.03977770	0.03841864	0.03812339	0.03630062
2.46812670	0.04953204	0.04887903	0.04677768	0.04274212	0.03961870	0.03826306	0.03796851	0.03614458
2.47066590	0.04936486	0.04871040	0.04660698	0.04257564	0.03945941	0.03810723	0.03781340	0.03598838
2.47320510	0.04919707	0.04854119	0.04643576	0.04240878	0.03929985	0.03795117	0.03765807	0.03583203
2.47574440	0.04902868	0.04837140	0.04626404	0.04224156	0.03914002	0.03779489	0.03750251	0.03567553
2.47828360	0.04885969	0.04820104	0.04609182	0.04207397	0.03897992	0.03763837	0.03734674	0.03551889
2.48082280	0.04869011	0.04803011	0.04591911	0.04190603	0.03881957	0.03748164	0.03719076	0.03536210
2.48336200	0.04851995	0.04785863	0.04574592	0.04173774	0.03865895	0.03732469	0.03703457	0.03520519
2.48590130	0.04834921	0.04768659	0.04557225	0.04156910	0.03849809	0.03716754	0.03687818	0.03504815
2.48844050	0.04817789	0.04751400	0.04539811	0.04140013	0.03833699	0.03701018	0.03672160	0.03489099
2.49097970	0.04800601	0.04734088	0.04522351	0.04123083	0.03817565	0.03685262	0.03656483	0.03473371
2.49351890	0.04783358	0.04716722	0.04504845	0.04106120	0.03801408	0.03669488	0.03640787	0.03457632
2.49605820	0.04766059	0.04699304	0.04487295	0.04089126	0.03785229	0.03653694	0.03625074	0.03441882
2.49859740	0.04748706	0.04681834	0.04469700	0.04072101	0.03769027	0.03637882	0.03609343	0.03426123
2.50113660	0.04731299	0.04664314	0.04452063	0.04055046	0.03752805	0.03622053	0.03593596	0.03410354
2.50367580	0.04713840	0.04646742	0.04434383	0.04037961	0.03736562	0.03606207	0.03577832	0.03394576
2.50621510	0.04696328	0.04629122	0.04416661	0.04020848	0.03720299	0.03590345	0.03562053	0.03378790
2.50875430	0.04678765	0.04611453	0.04398898	0.04003706	0.03704016	0.03574467	0.03546259	0.03362997
2.51129350	0.04661151	0.04593736	0.04381095	0.03986537	0.03687715	0.03558574	0.03530451	0.03347196
2.51383270	0.04643487	0.04575971	0.04363253	0.03969342	0.03671395	0.03542666	0.03514629	0.03331389
2.51637200	0.04625775	0.04558160	0.04345372	0.03952120	0.03655059	0.03526744	0.03498794	0.03315576
2.51891120	0.04608014	0.04540304	0.04327454	0.03934874	0.03638705	0.03510809	0.03482946	0.03299758
2.52145040	0.04590205	0.04522403	0.04309498	0.03917603	0.03622336	0.03494861	0.03467086	0.03283935
2.52398960	0.04572350	0.04504458	0.04291507	0.03900309	0.03605951	0.03478901	0.03451215	0.03268108
2.52652890	0.04554449	0.04486470	0.04273480	0.03882991	0.03589551	0.03462930	0.03435333	0.03252277
2.52906810	0.04536503	0.04468439	0.04255419	0.03865652	0.03573137	0.03446948	0.03419441	0.03236444
2.53160730	0.04518512	0.04450367	0.04237324	0.03848291	0.03556709	0.03430955	0.03403539	0.03220609
2.53414650	0.04500478	0.04432255	0.04219196	0.03830910	0.03540269	0.03414953	0.03387629	0.03204771
2.53668580	0.04482402	0.04414103	0.04201037	0.03813508	0.03523817	0.03398942	0.03371710	0.03188933

breaks <- c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$", "Jastrow")

data.0 <- data.frame(mu=breaks[1], x=tmp_data$R, n=tmp_data$X0.0)
data.0.25 <- data.frame(mu=breaks[2], x=tmp_data$R, n=tmp_data$X0.25)
data.0.5 <- data.frame(mu=breaks[3], x=tmp_data$R, n=tmp_data$X0.5)
data.1.0 <- data.frame(mu=breaks[4], x=tmp_data$R, n=tmp_data$X1.0)
data.2.0 <- data.frame(mu=breaks[5], x=tmp_data$R, n=tmp_data$X2.0)
data.5.0 <- data.frame(mu=breaks[6], x=tmp_data$R, n=tmp_data$X5.0)
data.inf <- data.frame(mu=breaks[7], x=tmp_data$R, n=tmp_data$Inf.)
data.J <- data.frame(mu=breaks[8], x=tmp_data$R, n=tmp_data$Jastrow)


data <- rbind(data.0, data.0.25, data.0.5, data.1.0, data.2.0, data.5.0, data.inf)

labels= TeX(breaks)

labels[1] <- TeX("\u00B5=$0.00$, $<P>=1.443$")
labels[2] <- TeX("\u00B5=$0.25$, $<P>=1.438$")
labels[3] <- TeX("\u00B5=$0.50$, $<P>=1.423$")
labels[4] <- TeX("\u00B5=$1.00$, $<P>=1.378$")
labels[5] <- TeX("\u00B5=$2.00$, $<P>=1.325$")
labels[6] <- TeX("\u00B5=$5.00$, $<P>=1.288$")
labels[7] <- TeX("\u00B5=\\infty, $<P>=1.277$")
labels[8] <- TeX("Jastrow  $<P>=1.404$")

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 = "", breaks = breaks, 
                           labels = labels)
p <- p + scale_x_continuous(name=TeX("$r_{O-H}$ (bohr)"))
p <- p + scale_y_continuous(name = "On-top pair density (a.u.)")
p <- p + theme(text = element_text(size = 20, family="Times"),
            legend.title=element_blank(),
            legend.position=c(.81,.75), legend.text.align = 0)
p

pdf("../Manuscript/on-top-mu.pdf", family="Times", width=8, height=5)
p
dev.off()

One-body density

#+NAME:tab-density

R	0.0	0.25	0.5	1.0	2.0	5.0	Inf.	Jastrow
0.00000000	0.16322898	0.16250583	0.16140937	0.16216370	0.16328150	0.16323476	0.1630753669	0.16322898
0.00253922	0.16261909	0.16189031	0.16078585	0.16154883	0.16267047	0.16262202	0.1624621910	0.16261909
0.00507845	0.16214857	0.16141450	0.16030269	0.16107435	0.16219954	0.16214935	0.1619891262	0.16214857
0.00761767	0.16181743	0.16107841	0.15995988	0.16074028	0.16186871	0.16181675	0.1616561706	0.16181743
0.01015690	0.16162559	0.16088196	0.15975735	0.16054653	0.16167790	0.16162416	0.1614632530	0.16162559
0.01269613	0.16157292	0.16082502	0.15969498	0.16049298	0.16162698	0.16157143	0.1614102332	0.16157292
0.01523535	0.16165922	0.16090738	0.15977255	0.16057940	0.16171573	0.16165835	0.1614969023	0.16165922
0.01777458	0.16188421	0.16112877	0.15998978	0.16080553	0.16194388	0.16188465	0.1617229829	0.16188421
0.02031380	0.16224754	0.16148885	0.16034634	0.16117102	0.16231109	0.16224997	0.1620881292	0.16224754
0.02285302	0.16274882	0.16198720	0.16084181	0.16167546	0.16281694	0.16275392	0.1625919275	0.16274882
0.02539225	0.16338756	0.16262336	0.16147571	0.16231836	0.16346095	0.16339600	0.1632338967	0.16338757
0.02793148	0.16416323	0.16339677	0.16224750	0.16309917	0.16424257	0.16417566	0.1640134887	0.16416323
0.03047070	0.16507521	0.16430684	0.16315657	0.16401729	0.16516119	0.16509230	0.1649300888	0.16507521
0.03300993	0.16612283	0.16535287	0.16420222	0.16507203	0.16621613	0.16614524	0.1659830164	0.16612283
0.03554915	0.16730536	0.16653413	0.16538373	0.16626265	0.16740664	0.16733372	0.1671715258	0.16730536
0.03808838	0.16862198	0.16784983	0.16670027	0.16758832	0.16873192	0.16865695	0.1684948065	0.16862198
0.04062760	0.17007184	0.16929908	0.16815099	0.16904819	0.17019108	0.17011403	0.1699519844	0.17007184
0.04316682	0.17165400	0.17088095	0.16973493	0.17064131	0.17178320	0.17170405	0.1715421221	0.17165400
0.04570605	0.17336747	0.17259446	0.17145111	0.17236668	0.17350728	0.17342599	0.1732642204	0.17336747
0.04824527	0.17521121	0.17443855	0.17329846	0.17422324	0.17536225	0.17527880	0.1751172185	0.17521121
0.05078450	0.17718410	0.17641211	0.17527586	0.17620986	0.17734700	0.17726136	0.1770999955	0.17718410
0.05332373	0.17928497	0.17851395	0.17738214	0.17832537	0.17946034	0.17937249	0.1792113711	0.17928497
0.05586295	0.18151259	0.18074286	0.17961605	0.18056853	0.18170104	0.18161095	0.1814501068	0.18151259
0.05840218	0.18386567	0.18309754	0.18197630	0.18293803	0.18406780	0.18397544	0.1838149070	0.18386567
0.06094140	0.18634288	0.18557664	0.18446154	0.18543253	0.18655928	0.18646462	0.1863044199	0.18634289
0.06348062	0.18894283	0.18817877	0.18707036	0.18805062	0.18917406	0.18907708	0.1889172390	0.18894283
0.06601985	0.19166405	0.19090248	0.18980131	0.19079083	0.19191069	0.19181136	0.1916519043	0.19166405
0.06855907	0.19450506	0.19374625	0.19265286	0.19365165	0.19476766	0.19466594	0.1945069031	0.19450506
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1.76222210	0.40153667	0.40166789	0.40153865	0.40002213	0.39862436	0.39818144	0.3981243088	0.40153667
1.76476140	0.40112759	0.40125991	0.40113173	0.39961446	0.39822100	0.39778453	0.3977296958	0.40112759
1.76730060	0.40072167	0.40085507	0.40072794	0.39920996	0.39782085	0.39739086	0.3973383331	0.40072167
1.76983980	0.40031889	0.40045336	0.40032727	0.39880861	0.39742391	0.39700042	0.3969501982	0.40031889
1.77237900	0.39991922	0.40005476	0.39992968	0.39841039	0.39703015	0.39661318	0.3965652683	0.39991922
1.77491830	0.39952266	0.39965924	0.39953517	0.39801528	0.39663955	0.39622912	0.3961835205	0.39952266
1.77745750	0.39912916	0.39926678	0.39914371	0.39762324	0.39625207	0.39584821	0.3958049319	0.39912916
1.77999670	0.39873871	0.39887736	0.39875526	0.39723427	0.39586771	0.39547044	0.3954294794	0.39873871
1.78253590	0.39835129	0.39849095	0.39836982	0.39684833	0.39548644	0.39509577	0.3950571398	0.39835129
1.78507520	0.39796687	0.39810753	0.39798736	0.39646540	0.39510823	0.39472420	0.3946878897	0.39796687
1.78761440	0.39758543	0.39772708	0.39760785	0.39608546	0.39473307	0.39435568	0.3943217058	0.39758543
1.79015360	0.39720695	0.39734957	0.39723128	0.39570849	0.39436092	0.39399021	0.3939585646	0.39720695
1.79269280	0.39683140	0.39697499	0.39685761	0.39533446	0.39399176	0.39362775	0.3935984423	0.39683140
1.79523210	0.39645876	0.39660330	0.39648682	0.39496335	0.39362558	0.39326828	0.3932413152	0.39645876
1.79777130	0.39608900	0.39623449	0.39611890	0.39459513	0.39326234	0.39291178	0.3928871594	0.39608900
1.80031050	0.39572211	0.39586852	0.39575381	0.39422979	0.39290203	0.39255823	0.3925359510	0.39572211
1.80284970	0.39535805	0.39550538	0.39539154	0.39386729	0.39254461	0.39220759	0.3921876659	0.39535805
1.80538900	0.39499681	0.39514505	0.39503205	0.39350762	0.39219007	0.39185985	0.3918422798	0.39499681
1.80792820	0.39463836	0.39478749	0.39467533	0.39315074	0.39183838	0.39151498	0.3914997685	0.39463836
1.81046740	0.39428267	0.39443268	0.39432135	0.39279664	0.39148951	0.39117296	0.3911601075	0.39428267
1.81300660	0.39392973	0.39408061	0.39397009	0.39244530	0.39114345	0.39083376	0.3908232722	0.39392973
1.81554590	0.39357950	0.39373124	0.39362152	0.39209667	0.39080016	0.39049736	0.3904892381	0.39357950
1.81808510	0.39323197	0.39338455	0.39327562	0.39175075	0.39045963	0.39016373	0.3901579804	0.39323197
1.82062430	0.39288710	0.39304052	0.39293236	0.39140751	0.39012182	0.38983286	0.3898294742	0.39288710
1.82316350	0.39254487	0.39269911	0.39259172	0.39106692	0.38978672	0.38950470	0.3895036945	0.39254487
1.82570280	0.39220527	0.39236032	0.39225367	0.39072896	0.38945429	0.38917924	0.3891806163	0.39220527
1.82824200	0.39186826	0.39202410	0.39191819	0.39039360	0.38912452	0.38885646	0.3888602143	0.39186826
1.83078120	0.39153381	0.39169044	0.39158525	0.39006081	0.38879738	0.38853632	0.3885424633	0.39153381
1.83332040	0.39120191	0.39135932	0.39125483	0.38973058	0.38847284	0.38821881	0.3882273378	0.39120191
1.83585970	0.39087253	0.39103070	0.39092691	0.38940288	0.38815087	0.38790389	0.3879148123	0.39087253
1.83839890	0.39054564	0.39070456	0.39060145	0.38907768	0.38783146	0.38759155	0.3876048612	0.39054564
1.84093810	0.39022121	0.39038087	0.39027844	0.38875495	0.38751457	0.38728175	0.3872974587	0.39022121
1.84347730	0.38989923	0.39005961	0.38995784	0.38843468	0.38720018	0.38697447	0.3869925790	0.38989923
1.84601660	0.38957966	0.38974076	0.38963964	0.38811683	0.38688827	0.38666969	0.3866901962	0.38957966
1.84855580	0.38926249	0.38942429	0.38932379	0.38780137	0.38657880	0.38636737	0.3863902841	0.38926249
1.85109500	0.38894767	0.38911017	0.38901029	0.38748830	0.38627176	0.38606749	0.3860928167	0.38894767
1.85363420	0.38863520	0.38879837	0.38869910	0.38717757	0.38596711	0.38577003	0.3857977676	0.38863520
1.85617350	0.38832504	0.38848888	0.38839020	0.38686916	0.38566483	0.38547496	0.3855051105	0.38832504
1.85871270	0.38801716	0.38818165	0.38808356	0.38656304	0.38536490	0.38518225	0.3852148188	0.38801716
1.86125190	0.38771154	0.38787668	0.38777916	0.38625919	0.38506728	0.38489188	0.3849268661	0.38771154
1.86379110	0.38740816	0.38757393	0.38747696	0.38595759	0.38477196	0.38460382	0.3846412256	0.38740816
1.86633040	0.38710698	0.38727337	0.38717695	0.38565820	0.38447890	0.38431804	0.3843578705	0.38710698
1.86886960	0.38680798	0.38697498	0.38687909	0.38536100	0.38418807	0.38403452	0.3840767740	0.38680798
1.87140880	0.38651113	0.38667873	0.38658336	0.38506596	0.38389946	0.38375323	0.3837979090	0.38651113
1.87394800	0.38621642	0.38638460	0.38628973	0.38477306	0.38361303	0.38347413	0.3835212484	0.38621641
1.87648730	0.38592380	0.38609255	0.38599818	0.38448227	0.38332875	0.38319722	0.3832467651	0.38592380
1.87902650	0.38563325	0.38580257	0.38570868	0.38419355	0.38304661	0.38292245	0.3829744317	0.38563325
1.88156570	0.38534475	0.38551462	0.38542119	0.38390690	0.38276656	0.38264980	0.3827042209	0.38534475
1.88410490	0.38505827	0.38522867	0.38513571	0.38362227	0.38248860	0.38237924	0.3824361051	0.38505827
1.88664420	0.38477377	0.38494471	0.38485218	0.38333964	0.38221267	0.38211075	0.3821700568	0.38477377
1.88918340	0.38449125	0.38466269	0.38457060	0.38305898	0.38193877	0.38184429	0.3819060482	0.38449125
1.89172260	0.38421065	0.38438261	0.38429093	0.38278027	0.38166686	0.38157985	0.3816440516	0.38421065
1.89426180	0.38393197	0.38410441	0.38401314	0.38250347	0.38139692	0.38131739	0.3813840391	0.38393197
1.89680110	0.38365517	0.38382809	0.38373721	0.38222857	0.38112891	0.38105688	0.3811259827	0.38365517
1.89934030	0.38338022	0.38355361	0.38346311	0.38195553	0.38086281	0.38079830	0.3808698543	0.38338022
1.90187950	0.38310710	0.38328094	0.38319082	0.38168432	0.38059859	0.38054161	0.3806156258	0.38310710
1.90441870	0.38283577	0.38301006	0.38292029	0.38141492	0.38033623	0.38028680	0.3803632689	0.38283577
1.90695800	0.38256622	0.38274094	0.38265151	0.38114729	0.38007569	0.38003382	0.3801127552	0.38256622
1.90949720	0.38229840	0.38247355	0.38238445	0.38088142	0.37981694	0.37978266	0.3798640564	0.38229840
1.91203640	0.38203230	0.38220786	0.38211908	0.38061727	0.37955996	0.37953329	0.3796171438	0.38203230
1.91457560	0.38176789	0.38194384	0.38185536	0.38035482	0.37930473	0.37928566	0.3793719889	0.38176788
1.91711490	0.38150513	0.38168147	0.38159328	0.38009403	0.37905120	0.37903977	0.3791285629	0.38150513
1.91965410	0.38124400	0.38142071	0.38133281	0.37983487	0.37879936	0.37879558	0.3788868371	0.38124400
1.92219330	0.38098447	0.38116154	0.38107391	0.37957733	0.37854916	0.37855305	0.3786467825	0.38098446
1.92473250	0.38072651	0.38090393	0.38081656	0.37932136	0.37830060	0.37831217	0.3784083703	0.38072651
1.92727180	0.38047009	0.38064786	0.38056073	0.37906695	0.37805363	0.37807289	0.3781715712	0.38047009
1.92981100	0.38021519	0.38039328	0.38030638	0.37881406	0.37780823	0.37783520	0.3779363564	0.38021519
1.93235020	0.37996177	0.38014018	0.38005350	0.37856267	0.37756436	0.37759907	0.3777026964	0.37996177
1.93488940	0.37970981	0.37988853	0.37980205	0.37831274	0.37732201	0.37736445	0.3774705620	0.37970981
1.93742870	0.37945927	0.37963828	0.37955201	0.37806424	0.37708113	0.37713133	0.3772399239	0.37945927
1.93996790	0.37921014	0.37938943	0.37930334	0.37781715	0.37684171	0.37689968	0.3770107525	0.37921014
1.94250710	0.37896237	0.37914193	0.37905601	0.37757144	0.37660371	0.37666946	0.3767830184	0.37896237
1.94504630	0.37871595	0.37889577	0.37881000	0.37732708	0.37636710	0.37644065	0.3765566920	0.37871594
1.94758560	0.37847083	0.37865090	0.37856528	0.37708404	0.37613185	0.37621322	0.3763317436	0.37847083
1.95012480	0.37822700	0.37840730	0.37832182	0.37684229	0.37589793	0.37598713	0.3761081433	0.37822700
1.95266400	0.37798441	0.37816494	0.37807958	0.37660180	0.37566532	0.37576237	0.3758858615	0.37798441
1.95520320	0.37774305	0.37792379	0.37783855	0.37636254	0.37543399	0.37553888	0.3756648682	0.37774305
1.95774250	0.37750289	0.37768383	0.37759868	0.37612449	0.37520389	0.37531666	0.3754451335	0.37750289
1.96028170	0.37726389	0.37744502	0.37735995	0.37588760	0.37497501	0.37509566	0.3752266273	0.37726388
1.96282090	0.37702602	0.37720732	0.37712233	0.37565186	0.37474732	0.37487587	0.3750093196	0.37702602
1.96536010	0.37678925	0.37697073	0.37688580	0.37541723	0.37452078	0.37465723	0.3747931801	0.37678925
1.96789940	0.37655356	0.37673519	0.37665031	0.37518369	0.37429537	0.37443974	0.3745781788	0.37655356
1.97043860	0.37631892	0.37650069	0.37641585	0.37495119	0.37407105	0.37422335	0.3743642852	0.37631892
1.97297780	0.37608529	0.37626719	0.37618238	0.37471973	0.37384779	0.37400804	0.3741514691	0.37608529
1.97551700	0.37585264	0.37603467	0.37594987	0.37448925	0.37362557	0.37379378	0.3739397000	0.37585264
1.97805630	0.37562095	0.37580308	0.37571829	0.37425974	0.37340435	0.37358053	0.3737289476	0.37562095
1.98059550	0.37539019	0.37557242	0.37548761	0.37403116	0.37318411	0.37336827	0.3735191812	0.37539019
1.98313470	0.37516032	0.37534263	0.37525780	0.37380349	0.37296481	0.37315697	0.3733103704	0.37516032
1.98567390	0.37493131	0.37511370	0.37502884	0.37357669	0.37274643	0.37294658	0.3731024846	0.37493131
1.98821320	0.37470314	0.37488559	0.37480069	0.37335073	0.37252892	0.37273710	0.3728954930	0.37470314
1.99075240	0.37447578	0.37465828	0.37457332	0.37312559	0.37231227	0.37252847	0.3726893650	0.37447578
1.99329160	0.37424919	0.37443173	0.37434670	0.37290123	0.37209645	0.37232068	0.3724840698	0.37424918
1.99583080	0.37402334	0.37420591	0.37412080	0.37267762	0.37188141	0.37211369	0.3722795766	0.37402334
1.99837010	0.37379820	0.37398079	0.37389559	0.37245474	0.37166714	0.37190747	0.3720758546	0.37379820
2.00090930	0.37357375	0.37375635	0.37367104	0.37223254	0.37145359	0.37170200	0.3718728729	0.37357375
2.00344850	0.37334996	0.37353255	0.37344712	0.37201101	0.37124075	0.37149723	0.3716706006	0.37334996
2.00598770	0.37312678	0.37330936	0.37322381	0.37179011	0.37102857	0.37129314	0.3714690068	0.37312678
2.00852700	0.37290420	0.37308675	0.37300106	0.37156981	0.37081704	0.37108970	0.3712680604	0.37290420
2.01106620	0.37268218	0.37286469	0.37277885	0.37135009	0.37060611	0.37088687	0.3710677304	0.37268218
2.01360540	0.37246069	0.37264315	0.37255715	0.37113090	0.37039575	0.37068463	0.3708679858	0.37246069
2.01614460	0.37223971	0.37242210	0.37233592	0.37091222	0.37018595	0.37048295	0.3706687955	0.37223970
2.01868390	0.37201919	0.37220151	0.37211515	0.37069402	0.36997666	0.37028179	0.3704701283	0.37201919
2.02122310	0.37179911	0.37198134	0.37189479	0.37047627	0.36976785	0.37008112	0.3702719533	0.37179911
2.02376230	0.37157944	0.37176158	0.37167482	0.37025893	0.36955950	0.36988091	0.3700742392	0.37157944
2.02630150	0.37136015	0.37154218	0.37145520	0.37004198	0.36935158	0.36968114	0.3698769548	0.37136015
2.02884080	0.37114121	0.37132312	0.37123591	0.36982539	0.36914404	0.36948176	0.3696800689	0.37114121
2.03138000	0.37092259	0.37110437	0.37101691	0.36960913	0.36893686	0.36928276	0.3694835504	0.37092259
2.03391920	0.37070425	0.37088589	0.37079818	0.36939316	0.36873002	0.36908408	0.3692873681	0.37070425
2.03645840	0.37048617	0.37066766	0.37057968	0.36917746	0.36852347	0.36888572	0.3690914906	0.37048617
2.03899770	0.37026832	0.37044964	0.37036139	0.36896199	0.36831720	0.36868763	0.3688958869	0.37026831
2.04153690	0.37005066	0.37023180	0.37014327	0.36874672	0.36811116	0.36848978	0.3687005255	0.37005066
2.04407610	0.36983316	0.37001412	0.36992529	0.36853163	0.36790533	0.36829215	0.3685053753	0.36983316
2.04661530	0.36961580	0.36979656	0.36970742	0.36831667	0.36769967	0.36809470	0.3683104051	0.36961580
2.04915460	0.36939854	0.36957909	0.36948963	0.36810184	0.36749416	0.36789740	0.3681155835	0.36939854
2.05169380	0.36918136	0.36936169	0.36927189	0.36788708	0.36728876	0.36770021	0.3679208794	0.36918136
2.05423300	0.36896421	0.36914432	0.36905418	0.36767237	0.36708345	0.36750312	0.3677262614	0.36896421
2.05677220	0.36874708	0.36892694	0.36883645	0.36745768	0.36687819	0.36730608	0.3675316984	0.36874708
2.05931150	0.36852993	0.36870954	0.36861868	0.36724298	0.36667295	0.36710907	0.3673371591	0.36852993
2.06185070	0.36831273	0.36849207	0.36840084	0.36702824	0.36646770	0.36691205	0.3671426124	0.36831273
2.06438990	0.36809545	0.36827452	0.36818290	0.36681343	0.36626241	0.36671499	0.3669480270	0.36809545
2.06692910	0.36787806	0.36805684	0.36796482	0.36659852	0.36605705	0.36651787	0.3667533717	0.36787806
2.06946840	0.36766053	0.36783901	0.36774659	0.36638347	0.36585158	0.36632065	0.3665586154	0.36766053
2.07200760	0.36744282	0.36762100	0.36752815	0.36616826	0.36564599	0.36612330	0.3663637270	0.36744282
2.07454680	0.36722492	0.36740277	0.36730950	0.36595285	0.36544023	0.36592578	0.3661686754	0.36722492
2.07708600	0.36700678	0.36718431	0.36709059	0.36573723	0.36523427	0.36572808	0.3659734294	0.36700678
2.07962530	0.36678838	0.36696557	0.36687140	0.36552135	0.36502809	0.36553015	0.3657779580	0.36678838
2.08216450	0.36656969	0.36674652	0.36665189	0.36530518	0.36482166	0.36533197	0.3655822302	0.36656969
2.08470370	0.36635067	0.36652714	0.36643204	0.36508870	0.36461494	0.36513350	0.3653862151	0.36635067
2.08724290	0.36613131	0.36630740	0.36621181	0.36487187	0.36440790	0.36493472	0.3651898816	0.36613130
2.08978220	0.36591155	0.36608726	0.36599118	0.36465467	0.36420052	0.36473559	0.3649931989	0.36591155
2.09232140	0.36569139	0.36586670	0.36577011	0.36443706	0.36399276	0.36453609	0.3647961362	0.36569139
2.09486060	0.36547078	0.36564568	0.36554858	0.36421902	0.36378459	0.36433618	0.3645986625	0.36547078
2.09739980	0.36524969	0.36542418	0.36532655	0.36400051	0.36357598	0.36413582	0.3644007472	0.36524969
2.09993910	0.36502811	0.36520217	0.36510400	0.36378151	0.36336690	0.36393500	0.3642023596	0.36502811
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2.44527370	0.31939925	0.31943179	0.31918990	0.31856456	0.31956888	0.32111559	0.3216453145	0.31939925
2.44781290	0.31889342	0.31892450	0.31868129	0.31806206	0.31907586	0.32062768	0.3211585660	0.31889342
2.45035210	0.31838472	0.31841432	0.31816979	0.31755668	0.31857992	0.32013682	0.3206688481	0.31838471
2.45289130	0.31787313	0.31790128	0.31765542	0.31704843	0.31808107	0.31964300	0.3201761624	0.31787313
2.45543060	0.31735868	0.31738535	0.31713817	0.31653730	0.31757932	0.31914624	0.3196805107	0.31735867
2.45796980	0.31684135	0.31686655	0.31661805	0.31602331	0.31707466	0.31864652	0.3191818952	0.31684135
2.46050900	0.31632116	0.31634489	0.31609506	0.31550645	0.31656710	0.31814386	0.3186803184	0.31632115
2.46304820	0.31579810	0.31582036	0.31556921	0.31498672	0.31605664	0.31763825	0.3181757831	0.31579810
2.46558750	0.31527218	0.31529296	0.31504049	0.31446415	0.31554328	0.31712970	0.3176682925	0.31527218
2.46812670	0.31474341	0.31476271	0.31450892	0.31393871	0.31502703	0.31661822	0.3171578499	0.31474341
2.47066590	0.31421179	0.31422961	0.31397450	0.31341043	0.31450789	0.31610380	0.3166444594	0.31421179
2.47320510	0.31367732	0.31369366	0.31343724	0.31287930	0.31398587	0.31558645	0.3161281249	0.31367732
2.47574440	0.31314001	0.31315487	0.31289713	0.31234533	0.31346096	0.31506618	0.3156088510	0.31314001
2.47828360	0.31259987	0.31261324	0.31235419	0.31180853	0.31293319	0.31454299	0.3150866423	0.31259986
2.48082280	0.31205689	0.31206878	0.31180842	0.31126889	0.31240254	0.31401688	0.3145615041	0.31205689
2.48336200	0.31151109	0.31152149	0.31125982	0.31072644	0.31186903	0.31348786	0.3140334417	0.31151109
2.48590130	0.31096248	0.31097139	0.31070841	0.31018117	0.31133266	0.31295594	0.3135024609	0.31096248
2.48844050	0.31041105	0.31041847	0.31015419	0.30963309	0.31079344	0.31242112	0.3129685677	0.31041105
2.49097970	0.30985683	0.30986276	0.30959717	0.30908220	0.31025138	0.31188342	0.3124317685	0.30985682
2.49351890	0.30929980	0.30930424	0.30903735	0.30852852	0.30970647	0.31134282	0.3118920700	0.30929980
2.49605820	0.30873999	0.30874293	0.30847475	0.30797205	0.30915874	0.31079935	0.3113494793	0.30873999
2.49859740	0.30817739	0.30817885	0.30790936	0.30741280	0.30860818	0.31025301	0.3108040036	0.30817739
2.50113660	0.30761203	0.30761199	0.30734121	0.30685078	0.30805481	0.30970381	0.3102556506	0.30761203
2.50367580	0.30704390	0.30704236	0.30677029	0.30628600	0.30749863	0.30915175	0.3097044283	0.30704390
2.50621510	0.30647301	0.30646998	0.30619663	0.30571846	0.30693965	0.30859685	0.3091503449	0.30647301
2.50875430	0.30589938	0.30589486	0.30562022	0.30514818	0.30637788	0.30803910	0.3085934089	0.30589938
2.51129350	0.30532302	0.30531700	0.30504107	0.30457516	0.30581333	0.30747853	0.3080336294	0.30532301
2.51383270	0.30474392	0.30473641	0.30445920	0.30399941	0.30524601	0.30691514	0.3074710154	0.30474392
2.51637200	0.30416211	0.30415311	0.30387462	0.30342094	0.30467593	0.30634895	0.3069055764	0.30416211
2.51891120	0.30357760	0.30356709	0.30328734	0.30283977	0.30410309	0.30577995	0.3063373223	0.30357760
2.52145040	0.30299039	0.30297839	0.30269736	0.30225591	0.30352751	0.30520816	0.3057662631	0.30299038
2.52398960	0.30240049	0.30238700	0.30210470	0.30166935	0.30294920	0.30463359	0.3051924093	0.30240049
2.52652890	0.30180792	0.30179294	0.30150938	0.30108013	0.30236817	0.30405625	0.3046157715	0.30180792
2.52906810	0.30121269	0.30119621	0.30091139	0.30048824	0.30178443	0.30347615	0.3040363607	0.30121269
2.53160730	0.30061481	0.30059684	0.30031077	0.29989370	0.30119799	0.30289331	0.3034541883	0.30061481
2.53414650	0.30001429	0.29999483	0.29970750	0.29929653	0.30060886	0.30230773	0.3028692657	0.30001429
2.53668580	0.29941115	0.29939019	0.29910162	0.29869672	0.30001706	0.30171943	0.3022816050	0.29941115

breaks <- c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$", "Jastrow")

data.0 <- data.frame(mu=breaks[1], x=tmp_data$R, n=tmp_data$X0.0)
data.0.25 <- data.frame(mu=breaks[2], x=tmp_data$R, n=tmp_data$X0.25)
data.0.5 <- data.frame(mu=breaks[3], x=tmp_data$R, n=tmp_data$X0.5)
data.1.0 <- data.frame(mu=breaks[4], x=tmp_data$R, n=tmp_data$X1.0)
data.2.0 <- data.frame(mu=breaks[5], x=tmp_data$R, n=tmp_data$X2.0)
data.5.0 <- data.frame(mu=breaks[6], x=tmp_data$R, n=tmp_data$X5.0)
data.inf <- data.frame(mu=breaks[7], x=tmp_data$R, n=tmp_data$Inf.)
data.J <- data.frame(mu=breaks[8], x=tmp_data$R, n=tmp_data$Jastrow)


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

pdf("../Manuscript/density-mu.pdf", family="Times", width=8, height=5)
p
dev.off()

Optimal mu

Find the optimal $\mu$ in VDZ-BFD for each molecule and atom, making a spline interpolation of the total energy wrt $\mu$.

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

   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

Figure MAD DZ TZ QZ

data <- data.frame(ref["Molecule"])
data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & AtomizationEnergy != 0.))
aggregate(ae.diff~Mu, na.omit(data), mad)

    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 7.631149

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("VDZ-BFD", "VTZ-BFD", "VQZ-BFD")
)
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_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0)
p <- p + theme(text = element_text(size = 20, family="Times"))
p

pdf("../Manuscript/g2-dmc.pdf", family="Times", width=16, height=5)
p
dev.off()

Figure Ndet DZ TZ QZ

data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0. & Mu != "opt"))
data

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)

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("VDZ-BFD", "VTZ-BFD", "VQZ-BFD")
)
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")))

p <- p + scale_colour_discrete(name = expression(mu), 
                            labels = labels)
p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3)
p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0)
p <- p + theme(text = element_text(size = 20, family="Times"))
p

pdf("../Manuscript/g2-ndet.pdf", family="Times", width=16, height=5)
p
dev.off()