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EnzoMonino 2021-02-07 21:28:25 +01:00
parent df807238bb
commit 3518fdf8cf
15 changed files with 2336 additions and 55 deletions
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25
EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp Normal file
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$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

25
EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 Normal file
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$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end

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EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log Normal file
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Running Job 1 of 1 AVDZ/CBD_eom_sf_cc2_3_avdz.inp
qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Feb 4 07:35:04 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem44949//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CC(2,3)
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = eom-cc(2,3)
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total memory of 5000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 4808 MB
Warning: actual memory use might exceed 5000 MB
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-14 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.04E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.1272444610 2.75e-02
2 -153.5858978649 1.86e-03
3 -153.6286839895 4.87e-04
4 -153.6322968740 1.29e-04
5 -153.6324879919 4.28e-05
6 -153.6325264875 1.94e-05
7 -153.6325378061 6.36e-06
8 -153.6325391742 1.13e-06
9 -153.6325392120 2.55e-07
10 -153.6325392146 6.10e-08
11 -153.6325392181 1.46e-08
12 -153.6325392170 2.62e-09
13 -153.6325392180 4.72e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 5.94s wall 6.00s
<S^2> = 2.017753801
SCF energy in the final basis set = -153.6325392180
Total energy in the final basis set = -153.6325392180
******************************************************
* C C M A N *
* *
* Anna I. Krylov *
* C. David Sherrill *
* Steven R. Gwaltney *
* Edward F. C. Byrd *
* June 2000 *
* *
* AND *
* *
* Sergey V. Levchenko *
* Lyudmila V. Slipchenko *
* Tao Wang *
* Ana-Maria C. Cristian *
* *
* November 2003 *
* *
* AND *
* *
* Piotr A. Pieniazek *
* C. Melania Oana *
* E. Epifanovsky *
* *
* October 2007 *
* *
* *
******************************************************
Testing symmetry... Orbitals in the original order:
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
Setting symmetry... Orbitals will be reordered.
No MO reordering is requested
The orbitals are ordered and numbered as follows:
Alpha orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.261 FCORE Ag 1Ag 1
NA -11.260 FCORE B3u 1B3u 2
NA -11.259 FCORE B2u 1B2u 3
NA -11.259 FCORE B1g 1B1g 4
0 -1.192 AOCC Ag 2Ag 5
1 -0.708 AOCC Ag 3Ag 6
2 -0.552 AOCC Ag 4Ag 7
3 -0.720 AOCC B1g 2B1g 8
4 -0.343 AOCC B2g 1B2g 9
5 -0.240 AOCC B3g 1B3g 10
6 -0.564 AOCC B1u 1B1u 11
7 -0.855 AOCC B2u 2B2u 12
8 -0.465 AOCC B2u 3B2u 13
9 -0.951 AOCC B3u 2B3u 14
10 -0.566 AOCC B3u 3B3u 15
0 0.037 AVIRT Ag 5Ag 16
1 0.123 AVIRT Ag 6Ag 17
2 0.142 AVIRT Ag 7Ag 18
3 0.177 AVIRT Ag 8Ag 19
4 0.319 AVIRT Ag 9Ag 20
5 0.421 AVIRT Ag 10Ag 21
6 0.468 AVIRT Ag 11Ag 22
7 0.527 AVIRT Ag 12Ag 23
8 0.637 AVIRT Ag 13Ag 24
9 0.726 AVIRT Ag 14Ag 25
10 1.182 AVIRT Ag 15Ag 26
11 1.285 AVIRT Ag 16Ag 27
12 1.351 AVIRT Ag 17Ag 28
13 1.579 AVIRT Ag 18Ag 29
14 1.622 AVIRT Ag 19Ag 30
15 1.731 AVIRT Ag 20Ag 31
16 2.179 AVIRT Ag 21Ag 32
17 2.481 AVIRT Ag 22Ag 33
18 2.771 AVIRT Ag 23Ag 34
19 0.058 AVIRT B1g 3B1g 35
20 0.159 AVIRT B1g 4B1g 36
21 0.192 AVIRT B1g 5B1g 37
22 0.332 AVIRT B1g 6B1g 38
23 0.361 AVIRT B1g 7B1g 39
24 0.431 AVIRT B1g 8B1g 40
25 0.603 AVIRT B1g 9B1g 41
26 0.691 AVIRT B1g 10B1g 42
27 0.704 AVIRT B1g 11B1g 43
28 0.843 AVIRT B1g 12B1g 44
29 0.999 AVIRT B1g 13B1g 45
30 1.141 AVIRT B1g 14B1g 46
31 1.296 AVIRT B1g 15B1g 47
32 1.676 AVIRT B1g 16B1g 48
33 1.788 AVIRT B1g 17B1g 49
34 2.116 AVIRT B1g 18B1g 50
35 2.239 AVIRT B1g 19B1g 51
36 2.635 AVIRT B1g 20B1g 52
37 3.013 AVIRT B1g 21B1g 53
38 3.454 AVIRT B1g 22B1g 54
39 4.434 AVIRT B1g 23B1g 55
40 0.140 AVIRT B2g 2B2g 56
41 0.448 AVIRT B2g 3B2g 57
42 0.619 AVIRT B2g 4B2g 58
43 0.829 AVIRT B2g 5B2g 59
44 1.051 AVIRT B2g 6B2g 60
45 1.699 AVIRT B2g 7B2g 61
46 1.827 AVIRT B2g 8B2g 62
47 2.264 AVIRT B2g 9B2g 63
48 0.148 AVIRT B3g 2B3g 64
49 0.454 AVIRT B3g 3B3g 65
50 0.623 AVIRT B3g 4B3g 66
51 0.862 AVIRT B3g 5B3g 67
52 1.045 AVIRT B3g 6B3g 68
53 1.753 AVIRT B3g 7B3g 69
54 1.905 AVIRT B3g 8B3g 70
55 2.373 AVIRT B3g 9B3g 71
56 0.132 AVIRT Au 1Au 72
57 0.213 AVIRT Au 2Au 73
58 0.517 AVIRT Au 3Au 74
59 0.835 AVIRT Au 4Au 75
60 0.888 AVIRT Au 5Au 76
61 1.372 AVIRT Au 6Au 77
62 1.919 AVIRT Au 7Au 78
63 2.246 AVIRT Au 8Au 79
64 2.700 AVIRT Au 9Au 80
65 0.116 AVIRT B1u 2B1u 81
66 0.383 AVIRT B1u 3B1u 82
67 0.471 AVIRT B1u 4B1u 83
68 0.689 AVIRT B1u 5B1u 84
69 0.820 AVIRT B1u 6B1u 85
70 1.419 AVIRT B1u 7B1u 86
71 1.476 AVIRT B1u 8B1u 87
72 2.034 AVIRT B1u 9B1u 88
73 0.043 AVIRT B2u 4B2u 89
74 0.132 AVIRT B2u 5B2u 90
75 0.168 AVIRT B2u 6B2u 91
76 0.265 AVIRT B2u 7B2u 92
77 0.356 AVIRT B2u 8B2u 93
78 0.428 AVIRT B2u 9B2u 94
79 0.577 AVIRT B2u 10B2u 95
80 0.603 AVIRT B2u 11B2u 96
81 0.691 AVIRT B2u 12B2u 97
82 0.769 AVIRT B2u 13B2u 98
83 1.049 AVIRT B2u 14B2u 99
84 1.113 AVIRT B2u 15B2u 100
85 1.517 AVIRT B2u 16B2u 101
86 1.653 AVIRT B2u 17B2u 102
87 1.846 AVIRT B2u 18B2u 103
88 2.137 AVIRT B2u 19B2u 104
89 2.346 AVIRT B2u 20B2u 105
90 2.726 AVIRT B2u 21B2u 106
91 2.755 AVIRT B2u 22B2u 107
92 3.653 AVIRT B2u 23B2u 108
93 0.043 AVIRT B3u 4B3u 109
94 0.131 AVIRT B3u 5B3u 110
95 0.167 AVIRT B3u 6B3u 111
96 0.245 AVIRT B3u 7B3u 112
97 0.285 AVIRT B3u 8B3u 113
98 0.411 AVIRT B3u 9B3u 114
99 0.514 AVIRT B3u 10B3u 115
100 0.573 AVIRT B3u 11B3u 116
101 0.636 AVIRT B3u 12B3u 117
102 0.762 AVIRT B3u 13B3u 118
103 0.968 AVIRT B3u 14B3u 119
104 1.153 AVIRT B3u 15B3u 120
105 1.502 AVIRT B3u 16B3u 121
106 1.598 AVIRT B3u 17B3u 122
107 1.822 AVIRT B3u 18B3u 123
108 1.962 AVIRT B3u 19B3u 124
109 2.202 AVIRT B3u 20B3u 125
110 2.732 AVIRT B3u 21B3u 126
111 2.885 AVIRT B3u 22B3u 127
112 3.587 AVIRT B3u 23B3u 128
Beta orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.249 FCORE Ag 1Ag 1
NA -11.249 FCORE B3u 1B3u 2
NA -11.248 FCORE B2u 1B2u 3
NA -11.248 FCORE B1g 1B1g 4
0 -1.144 AOCC Ag 2Ag 5
1 -0.695 AOCC Ag 3Ag 6
2 -0.534 AOCC Ag 4Ag 7
3 -0.693 AOCC B1g 2B1g 8
4 -0.382 AOCC B1u 1B1u 9
5 -0.807 AOCC B2u 2B2u 10
6 -0.453 AOCC B2u 3B2u 11
7 -0.893 AOCC B3u 2B3u 12
8 -0.556 AOCC B3u 3B3u 13
0 0.038 AVIRT Ag 5Ag 14
1 0.124 AVIRT Ag 6Ag 15
2 0.145 AVIRT Ag 7Ag 16
3 0.180 AVIRT Ag 8Ag 17
4 0.324 AVIRT Ag 9Ag 18
5 0.422 AVIRT Ag 10Ag 19
6 0.480 AVIRT Ag 11Ag 20
7 0.533 AVIRT Ag 12Ag 21
8 0.639 AVIRT Ag 13Ag 22
9 0.728 AVIRT Ag 14Ag 23
10 1.194 AVIRT Ag 15Ag 24
11 1.290 AVIRT Ag 16Ag 25
12 1.365 AVIRT Ag 17Ag 26
13 1.592 AVIRT Ag 18Ag 27
14 1.629 AVIRT Ag 19Ag 28
15 1.749 AVIRT Ag 20Ag 29
16 2.191 AVIRT Ag 21Ag 30
17 2.494 AVIRT Ag 22Ag 31
18 2.774 AVIRT Ag 23Ag 32
19 0.058 AVIRT B1g 3B1g 33
20 0.161 AVIRT B1g 4B1g 34
21 0.192 AVIRT B1g 5B1g 35
22 0.336 AVIRT B1g 6B1g 36
23 0.375 AVIRT B1g 7B1g 37
24 0.434 AVIRT B1g 8B1g 38
25 0.616 AVIRT B1g 9B1g 39
26 0.707 AVIRT B1g 10B1g 40
27 0.715 AVIRT B1g 11B1g 41
28 0.851 AVIRT B1g 12B1g 42
29 1.007 AVIRT B1g 13B1g 43
30 1.160 AVIRT B1g 14B1g 44
31 1.301 AVIRT B1g 15B1g 45
32 1.679 AVIRT B1g 16B1g 46
33 1.794 AVIRT B1g 17B1g 47
34 2.120 AVIRT B1g 18B1g 48
35 2.262 AVIRT B1g 19B1g 49
36 2.639 AVIRT B1g 20B1g 50
37 3.018 AVIRT B1g 21B1g 51
38 3.465 AVIRT B1g 22B1g 52
39 4.444 AVIRT B1g 23B1g 53
40 0.047 AVIRT B2g 1B2g 54
41 0.164 AVIRT B2g 2B2g 55
42 0.461 AVIRT B2g 3B2g 56
43 0.645 AVIRT B2g 4B2g 57
44 0.857 AVIRT B2g 5B2g 58
45 1.090 AVIRT B2g 6B2g 59
46 1.731 AVIRT B2g 7B2g 60
47 1.863 AVIRT B2g 8B2g 61
48 2.284 AVIRT B2g 9B2g 62
49 0.092 AVIRT B3g 1B3g 63
50 0.199 AVIRT B3g 2B3g 64
51 0.466 AVIRT B3g 3B3g 65
52 0.655 AVIRT B3g 4B3g 66
53 0.887 AVIRT B3g 5B3g 67
54 1.091 AVIRT B3g 6B3g 68
55 1.781 AVIRT B3g 7B3g 69
56 1.935 AVIRT B3g 8B3g 70
57 2.394 AVIRT B3g 9B3g 71
58 0.158 AVIRT Au 1Au 72
59 0.330 AVIRT Au 2Au 73
60 0.551 AVIRT Au 3Au 74
61 0.844 AVIRT Au 4Au 75
62 0.927 AVIRT Au 5Au 76
63 1.397 AVIRT Au 6Au 77
64 1.940 AVIRT Au 7Au 78
65 2.283 AVIRT Au 8Au 79
66 2.722 AVIRT Au 9Au 80
67 0.124 AVIRT B1u 2B1u 81
68 0.394 AVIRT B1u 3B1u 82
69 0.508 AVIRT B1u 4B1u 83
70 0.705 AVIRT B1u 5B1u 84
71 0.875 AVIRT B1u 6B1u 85
72 1.462 AVIRT B1u 7B1u 86
73 1.510 AVIRT B1u 8B1u 87
74 2.046 AVIRT B1u 9B1u 88
75 0.044 AVIRT B2u 4B2u 89
76 0.134 AVIRT B2u 5B2u 90
77 0.169 AVIRT B2u 6B2u 91
78 0.272 AVIRT B2u 7B2u 92
79 0.367 AVIRT B2u 8B2u 93
80 0.431 AVIRT B2u 9B2u 94
81 0.581 AVIRT B2u 10B2u 95
82 0.626 AVIRT B2u 11B2u 96
83 0.703 AVIRT B2u 12B2u 97
84 0.777 AVIRT B2u 13B2u 98
85 1.056 AVIRT B2u 14B2u 99
86 1.122 AVIRT B2u 15B2u 100
87 1.521 AVIRT B2u 16B2u 101
88 1.668 AVIRT B2u 17B2u 102
89 1.872 AVIRT B2u 18B2u 103
90 2.143 AVIRT B2u 19B2u 104
91 2.351 AVIRT B2u 20B2u 105
92 2.738 AVIRT B2u 21B2u 106
93 2.762 AVIRT B2u 22B2u 107
94 3.663 AVIRT B2u 23B2u 108
95 0.044 AVIRT B3u 4B3u 109
96 0.133 AVIRT B3u 5B3u 110
97 0.169 AVIRT B3u 6B3u 111
98 0.250 AVIRT B3u 7B3u 112
99 0.303 AVIRT B3u 8B3u 113
100 0.415 AVIRT B3u 9B3u 114
101 0.526 AVIRT B3u 10B3u 115
102 0.580 AVIRT B3u 11B3u 116
103 0.651 AVIRT B3u 12B3u 117
104 0.768 AVIRT B3u 13B3u 118
105 0.972 AVIRT B3u 14B3u 119
106 1.161 AVIRT B3u 15B3u 120
107 1.509 AVIRT B3u 16B3u 121
108 1.615 AVIRT B3u 17B3u 122
109 1.849 AVIRT B3u 18B3u 123
110 1.965 AVIRT B3u 19B3u 124
111 2.208 AVIRT B3u 20B3u 125
112 2.738 AVIRT B3u 21B3u 126
113 2.898 AVIRT B3u 22B3u 127
114 3.601 AVIRT B3u 23B3u 128
EOM_SF_STATES = 2 2 0 0 0 0 0 0
blck_tnsr_buffsz = 4608
ccjobtype = sp
ccman2 = 0
ccsd.dOV_threshold = 0
ccsd.diis_freq = 1
ccsd.diis_max_overlap = 1
ccsd.diis_min_overlap = 1e-11
ccsd.diis_size = 7
ccsd.diis_start = 3
ccsd.energy_convergence = 1e-08
ccsd.maxiter = 100
ccsd.restart = 0
ccsd.saveampl = 0
ccsd.scale_amp = 1
ccsd.solver = diis
ccsd.t_convergence = 1e-08
ccsd.z_convergence = 1e-08
do_efp = 0
do_ri = 0
eom.convergence = 1e-06
eom.do_fake_ipea = 0
eom.dthreshold = 1e-06
eom.filter_ipea = 0
eom.maxiter = 30
eom.maxvectors = 60
eom.nguess_doubles = 0
eom.nguess_singles = 0
eom.preconv_doubles = 0
eom.preconv_sd = 0
eom.preconv_singles = 0
eom.use_exdiag = 0
eomcorr = sdt
mgc.amodel = 0
mgc.canonize = 0
mgc.canonize_final = 0
mgc.canonize_freq = 50
mgc.dOV_threshold = 0
mgc.diis = 0
mgc.diis12_switch = 1e-05
mgc.diis_freq = 2
mgc.diis_max_overlap = 1
mgc.diis_min_overlap = 1e-11
mgc.diis_size = 7
mgc.diis_start = 2
mgc.do_ed_ccd = 0
mgc.do_qccd = 0
mgc.energy_convergence = 1e-08
mgc.hess_threshold = 0.01
mgc.iterate_ov = 0
mgc.maxiter = 100
mgc.maxtrank = 0
mgc.mgc_ampread = 0
mgc.mgc_amps = 2
mgc.mgc_ampscale = 0
mgc.mgc_cc_gvb_guess = 0
mgc.mgc_create_dm = 0
mgc.mgc_eom = 0
mgc.mgc_frzn_core = 0
mgc.mgc_gvb_n_pairs = 0
mgc.mgc_ip = 0
mgc.mgc_localinter = 0
mgc.mgc_localints = 1
mgc.mgc_oo_type = 0
mgc.mgc_ph = 0
mgc.mgc_renorm = 0
mgc.mgc_skip_ae = 0
mgc.mgc_write_ints = 0
mgc.nlpairs = 2
mgc.preconv_frozen = 0
mgc.preconv_t2z = 0
mgc.preconv_t2z_each = 0
mgc.reset_theta = 15
mgc.restart = 0
mgc.saveampl = 0
mgc.scale_amp = 1
mgc.solver = diis
mgc.t_convergence = 1e-08
mgc.theta_convergence = 0.0001
mgc.theta_grad_convergence = 0.0001
mgc.theta_grad_threshold = 0.01
mgc.theta_stepsize = 1
mgc.turn_on_qccd = 0.01
mgc.z_convergence = 1e-08
ooccd.canonize_final = 0
ooccd.canonize_freq = 50
ooccd.dOV_threshold = 0
ooccd.diis = 0
ooccd.diis12_switch = 1e-05
ooccd.diis_freq = 2
ooccd.diis_max_overlap = 1
ooccd.diis_min_overlap = 1e-11
ooccd.diis_size = 7
ooccd.diis_start = 2
ooccd.do_ed_ccd = 0
ooccd.do_qccd = 0
ooccd.energy_convergence = 1e-08
ooccd.hess_threshold = 0.01
ooccd.iterate_ov = 0
ooccd.maxiter = 100
ooccd.preconv_frozen = 0
ooccd.preconv_t2z = 0
ooccd.preconv_t2z_each = 0
ooccd.reset_theta = 15
ooccd.restart = 0
ooccd.saveampl = 0
ooccd.scale_amp = 1
ooccd.solver = diis
ooccd.t_convergence = 1e-08
ooccd.theta_convergence = 0.0001
ooccd.theta_grad_convergence = 0.0001
ooccd.theta_grad_threshold = 0.01
ooccd.theta_stepsize = 1
ooccd.turn_on_qccd = 0.01
ooccd.z_convergence = 1e-08
orbitals.canonize = 1
orbitals.do_fno = 0
orbitals.mp2_grad = 0
orbitals.mp2no_guess = 0
orbitals.reorthogonalize_mo = 0
orbitals.restart_no_scf = 0
orbitals.restricted_amplitudes = 1
orbitals.restricted_triples = 0
print_lvl = 1
pt_corr.incl_core_corr = 1
pt_corr.incl_virt_corr = 1
pt_corr.sd_corr_only = 0
refcorr = ccsd
solvent_model.cc_solvent = 0
svd.analyze_t2 = 0
svd.d1_d2_diag = 0
svd.energy_decomp = 0
svd.svd_algorithm = 1
svd.svd_decompose_geminals = 0
svd.svd_first_geminal = 0
svd.svd_incl_singles = 1
svd.svd_n_values = 1
svd.svd_plot_geminals = 0
svd.t2_lowrank = 0
test_mode = 0
threads = 1
tmp_maxbuffsz = 200
unrestricted = 1
MOLECULAR PARAMETERS:
ORB SYMM INFO:
POINT GROUP=D2h NIRREPS = 8
MOL ORB=128
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
ORBSPI = 23 23 9 9 9 9 23 23
DOCC = 3 1 0 0 0 1 2 2
SOCC = 0 0 1 1 0 0 0 0
FDOCC = 1 1 0 0 0 0 1 1
RDOCC = 0 0 0 0 0 0 0 0
AAOCC = 3 1 1 1 0 1 2 2
BAOCC = 3 1 0 0 0 1 2 2
AAVIRT = 19 21 8 8 9 8 20 20
BAVIRT = 19 21 9 9 9 8 20 20
RUOCC = 0 0 0 0 0 0 0 0
FUOCC = 0 0 0 0 0 0 0 0
IRREP MULT TABLE:
0 1 2 3 4 5 6 7
1 0 3 2 5 4 7 6
2 3 0 1 6 7 4 5
3 2 1 0 7 6 5 4
4 5 6 7 0 1 2 3
5 4 7 6 1 0 3 2
6 7 4 5 2 3 0 1
7 6 5 4 3 2 1 0
ORBSYM ALPHA= Ag B3u B2u B1g Ag Ag Ag B1g B2g B3g
B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g
B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g
B3g Au Au Au Au Au Au Au Au Au
B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u
ORBSYM BETA = Ag B3u B2u B1g Ag Ag Ag B1g B1u B2u
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g
B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g
B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g
B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g
B3g Au Au Au Au Au Au Au Au Au
B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u
BASIS ORBS = 128 MOL ORBS = 128
NAUXBASIS = 0
FROZEN OCC = 4 FROZEN VIR = 0
CORR ORBS = 124 CORR SP ORBS = 248
NUM ALP ELEC = 15 NUM BET ELEC = 13
NUM ALP EXPL = 11 NUM BET EXPL = 9
NUM SO OCC = 20 NUM SO VIR = 228
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
ORBS PER BLCK = 16 RESTRICTED_REF = 0
BLOCKING PARAMETERS:
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
NUM AVIRT BLOCKS= 12 NUM RVIRT BLOCKS= 0
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 10 9 11 10 8 8 9 8 10 10 10 10 10 9 11 10 9 9 9 8 10 10 10 10
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u
EHF = -153.632539215 EMP2 = -154.153013042
Beginning CC iterations
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
1| CC|-| -154.165675044|1.3E-02|1.5E-01|
2| CC|-| -154.180701232|1.5E-02|5.7E-02|
3| CC|-| -154.182550102|1.8E-03|2.5E-02|
4| CC|+| -154.184468785|1.9E-03|1.1E-02|
5| CC|+| -154.184994241|5.3E-04|3.3E-03|
6| CC|+| -154.185009883|1.6E-05|9.3E-04|
7| CC|+| -154.185006578|3.3E-06|3.6E-04|
8| CC|+| -154.185008023|1.4E-06|1.0E-04|
9| CC|+| -154.185008462|4.4E-07|4.0E-05|
10| CC|+| -154.185008722|2.6E-07|1.5E-05|
11| CC|+| -154.185008787|6.5E-08|3.8E-06|
12| CC|+| -154.185008804|1.7E-08|1.4E-06|
13| CC|+| -154.185008790|1.4E-08|5.8E-07|
14| CC|+| -154.185008783|7.1E-09|2.3E-07|
15| CC|+| -154.185008778|4.8E-09|9.6E-08|
16| CC|+| -154.185008776|2.0E-09|3.8E-08|
17| CC|+| -154.185008775|6.5E-10|1.4E-08|
18| CC|+| -154.185008775|6.9E-11|6.0E-09|
CC calculation converged, 18 iterations
Largest T amplitudes
Largest singles amplitudes:
Value i -> a
0.0353 4( B1u ) B -> 71( B1u ) B
-0.0251 4( B1u ) B -> 67( B1u ) B
-0.0139 5( B3g ) A -> 52( B3g ) A
-0.0123 5( B3g ) A -> 50( B3g ) A
0.0091 2( Ag ) B -> 5( Ag ) B
Largest doubles amplitudes:
Value i j -> a b
0.0759 5( B3g ) A, 4( B1u ) B -> 57( Au ) A, 40( B2g ) B
-0.0744 5( B3g ) A, 4( B1u ) B -> 56( Au ) A, 40( B2g ) B
0.0451 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 50( B3g ) B
-0.0436 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 49( B3g ) B
-0.0419 4( B2g ) A, 4( B1u ) B -> 56( Au ) A, 50( B3g ) B
EHF = -153.632539215
EMP2 = -154.153013042
Correlation Energy = -0.552469560
CCSD Total Energy = -154.185008775
CCSD or (V)OO-CCD job: CPU 103.11 s wall 221.81 s
DOING EOM-SF-CC(2,3) CALCULATIONS
Doubles diagonal is not filtered.
Singles guess formation using Slater determinants:
State 1: 5 ->162 ( 0.4116)
State 2: 4 ->153 ( 0.4783)
2 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.7E-01 | 2 |
1| 0 |3.8E-02 | 4 |
2| 0 |1.0E-02 | 6 |
3| 0 |2.2E-03 | 8 |
4| 0 |4.0E-04 | 10 |
5| 0 |1.1E-04 | 12 |
6| 0 |3.2E-05 | 14 |
7| 0 |9.6E-06 | 16 |
8| 0 |2.7E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.83E-07; ||Res||=1.45E-06
9| 1 |7.3E-07 | 20 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 1.53E-07; ||Res||=1.11E-06
10| 2 |3.1E-07 | 21 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 10 ITERATIONS
Excitation energies, hartree
0
0 -0.010936
1 0.051247
2 lowest LOWSPIN roots of symmetry Ag :
Root 1 Conv-d yes Tot Ene= -154.195944302 hartree (Ex Ene -0.2976 eV), U0^2=0.000000, U1^2=0.916985, U2^2=0.078742 ||Res||=3.2E-07
Right U1:
Value i -> a
0.6266 4( B2g ) A -> 40( B2g ) B
-0.5346 5( B3g ) A -> 49( B3g ) B
0.3985 5( B3g ) A -> 50( B3g ) B
-0.2446 4( B2g ) A -> 41( B2g ) B
Root 2 Conv-d yes Tot Ene= -154.133761404 hartree (Ex Ene 1.3945 eV), U0^2=0.000000, U1^2=0.907869, U2^2=0.086024 ||Res||=3.0E-07
Right U1:
Value i -> a
0.6303 4( B2g ) A -> 40( B2g ) B
0.5734 5( B3g ) A -> 49( B3g ) B
-0.3519 5( B3g ) A -> 50( B3g ) B
-0.2175 4( B2g ) A -> 41( B2g ) B
Singles guess formation using Slater determinants:
State 1: 5 ->153 ( 0.3818)
State 2: 5 ->154 ( 0.4807)
2 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.6E-01 | 2 |
1| 0 |2.6E-02 | 4 |
2| 0 |4.1E-03 | 6 |
3| 0 |5.0E-03 | 8 |
4| 0 |3.7E-02 | 10 |
5| 0 |7.8E-03 | 12 |
6| 0 |2.0E-03 | 14 |
7| 0 |7.9E-04 | 16 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.34E-07; ||Res||=2.18E-06
8| 1 |3.0E-04 | 18 |
9| 1 |8.8E-05 | 19 |
10| 1 |2.6E-05 | 20 |
11| 1 |9.5E-06 | 21 |
12| 1 |4.1E-06 | 22 |
13| 1 |1.7E-06 | 23 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.78E-07; ||Res||=3.10E-06

4
EOM-SF-CC_2_3/q_chem
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@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=EOM-CC(2,3)
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log
qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp AVDZ/CBD_eom_sf_cc2_3_avdz.log

49
EOM-SF-CC_2_3/slurm-1152032.out
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@ -1,49 +0,0 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/EOM-SF-CC_2_3
input file: 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
output file: 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem33283
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem33283
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem33283
workdir0: /mnt/beegfs/tmpdir/qchem33283
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33283/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem33283.0 -- /mnt/beegfs/tmpdir/qchem33283.-1
rm -rf /mnt/beegfs/tmpdir/qchem33283

28
SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp Normal file
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@ -0,0 +1,28 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

28
SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 Normal file
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@ -0,0 +1,28 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

193
SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log Normal file
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@ -0,0 +1,193 @@
Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Sun Feb 7 21:23:15 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem25844//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-ADC2-X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7824854600 0.6720800100 -0.0000000000
2 C -0.7824854600 0.6720800100 0.0000000000
3 C 0.7824854600 -0.6720800100 -0.0000000000
4 C -0.7824854600 -0.6720800100 0.0000000000
5 H 1.5422776500 1.4340412300 -0.0000000000
6 H -1.5422776500 1.4340412300 0.0000000000
7 H 1.5422776500 -1.4340412300 -0.0000000000
8 H -1.5422776500 -1.4340412300 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.83857161 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total memory of 4000 MB is distributed as follows:
MEM_STATIC is set to 100 MB
QALLOC/CCMAN JOB total memory use is 3900 MB
Warning: actual memory use might exceed 4000 MB
Total QAlloc Memory Limit 4000 MB
Mega-Array Size 98 MB
MEM_STATIC part 100 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.564971
C ( 3) 1.344160 2.062983
C ( 4) 2.062983 1.344160 1.564971
H ( 5) 1.076043 2.446448 2.238980 3.136920
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
H ( 7)
H ( 8) 3.084555
A cutoff of 1.0D-11 yielded 9084 shell pairs
There are 125812 function pairs ( 203784 Cartesian)
Smallest overlap matrix eigenvalue = 6.08E-07
Q-Chem warning in module stvman/mkSTV.C, line 318:
Overlap eigenvalue is smaller than square root of threshold
Use THRESH >= 12 to get rid of this warning
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 1.349E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000022 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
An unrestricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -155.1299375990 1.41E-02
2 -153.6296355944 9.16E-04
3 -153.6736460798 2.35E-04

2
SF-ADC/sf-adc2-x/q_chem
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@ -6,6 +6,6 @@
#g09 cbutadiene_opt.com
qchem AVTZ/CBD_sf_adc2_x_avtz.inp AVTZ/CBD_sf_adc2_x_avtz.log
qchem AVQZ/CBD_sf_adc2_x_avqz.inp AVQZ/CBD_sf_adc2_x_avqz.log

28
SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.inp Normal file
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@ -0,0 +1,28 @@
$comment
SF-ADC2
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1008
SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.log Normal file
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File diff suppressed because it is too large Load Diff

4
SF-ADC/sf-adc2/q_chem
View File

@ -1,10 +1,10 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --job-name=SF-ADC2
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVTZ/CBD_sf_adc2_avtz.inp AVTZ/CBD_sf_adc2_avtz.log
qchem AVQZ/CBD_sf_adc2_avqz.inp AVQZ/CBD_sf_adc2_avqz.log

28
SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.inp Normal file
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@ -0,0 +1,28 @@
$comment
SF-ADC3
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

2
SF-ADC/sf-adc3/q_chem
View File

@ -6,6 +6,6 @@
#g09 cbutadiene_opt.com
qchem AVTZ/CBD_sf_adc3_avtz.inp AVTZ/CBD_sf_adc3_avtz.log
qchem AVQZ/CBD_sf_adc3_avqz.inp AVQZ/CBD_sf_adc3_avqz.log

27
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log
View File

@ -665,3 +665,30 @@ $end
81 -153.5694152117 1.18e-05
82 -153.5691783726 1.24e-05
83 -153.5693913557 1.17e-05
84 -153.5694451722 1.11e-05
85 -153.5693255280 1.20e-05
86 -153.5694957179 1.17e-05
87 -153.5712286736 7.98e-06
88 -153.5717780790 9.13e-06
89 -153.5699151117 1.04e-05
90 -153.5697857749 9.83e-06
91 -153.5697187803 9.18e-06
92 -153.5695540265 9.89e-06
93 -153.5699317231 9.54e-06
94 -153.5699202782 1.09e-05
95 -153.5700854139 1.06e-05
96 -153.5700163800 1.00e-05
97 -153.5700377198 1.03e-05
98 -153.5698962300 9.75e-06
99 -153.5697685255 9.72e-06
100 -153.5698035731 9.70e-06
gen_scfman_exception: SCF failed to converge
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
Error in gen_scfman
Please submit a crash report at q-chem.com/reporter