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本帖最后由 jiahui 于 2023-1-25 23:49 编辑
请问老师用openmolcas计算结果最后没有出现happing landing还是正常结束吗？
输入文件如下：
&GATEWAY
tinker
Basis = TZVP
Group = nosym
RICD
END OF INPUT
&SEWARD
END OF INPUT
&ESPF
external
tinker mulliken
END OF INPUT
&SCF
charge = +1
END OF INPUT
&RASSCF
nactel = 10 0 0
ras2 = 10
inactive= 91
spin = 1
ciroot = 4 4 1
rlxroot = 1
lumorb
END OF INPUT
&RASSI
Nrofjobiphs
1 4
1 2 3 4
End of Input
&CASPT2
multi = 4 1 2 3 4
imag = 0.2
ipea = 0.0
END OF INPUT
输出文件部分结尾如下：
MULTI-STATE CASPT2 SECTION
--------------------------------------------------------------------------------
Output diagonal energies have been shifted. Add -1078.00000000000
Effective Hamiltonian matrix (Symmetric):
1 2 3 4
1 -0.51026197
2 -0.01414477 -0.42700337
3 0.00364701 0.01171141 -0.37267584
4 -0.00230960 -0.01814019 0.01415648 -0.38894189
Total MS-CASPT2 energies:
:: MS-CASPT2 Root 1 Total energy: -1078.51310888
:: MS-CASPT2 Root 2 Total energy: -1078.43557366
:: MS-CASPT2 Root 3 Total energy: -1078.38576227
:: MS-CASPT2 Root 4 Total energy: -1078.36443826
Eigenvectors:
0.98177136 -0.18779463 0.02661039 0.01225022
0.17785020 0.86442432 -0.46988105 0.01875368
-0.04530906 -0.24005819 -0.42396935 0.87210616
0.04941053 0.39984477 0.77379175 0.48880373
--
THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR
COMBINATIONS, GIVEN BY THE EIGENVECTORS.
A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
++ Mixed CI coefficients:
The CI coefficients for the MIXED state nr. 1
--------------------------------------------------------------------------------
CI COEFFICIENTS LARGER THAN 0.50D-01
Occupation of active orbitals, and spin coupling
of open shells. (u,d: Spin up or down).
SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
Conf SGUGA info Occupation Coefficient Weight
1 ( 1:1: 1/ 1) 2222200000 0.932439 0.869443
6 ( 2:1: 5/ 1) 2222u0000d 0.052496 0.002756
12 ( 2:1: 1/ 3) 22u22d0000 -0.112849 0.012735
27 ( 3:1: 1/ 1) 2222020000 -0.079981 0.006397
111 ( 3:1: 10/ 6) 2220200020 -0.115802 0.013410
115 ( 3:1: 14/ 6) 22202000ud -0.050134 0.002513
212 ( 3:1: 6/ 13) 2022200200 -0.064992 0.004224
226 ( 3:1: 5/ 14) ud2220ud00 0.050115 0.002512
239 ( 3:1: 3/ 15) 0222202000 -0.123269 0.015195
344 ( 4:1: 3/ 10) uu2220dd00 0.069751 0.004865
The CI coefficients for the MIXED state nr. 2
--------------------------------------------------------------------------------
CI COEFFICIENTS LARGER THAN 0.50D-01
Occupation of active orbitals, and spin coupling
of open shells. (u,d: Spin up or down).
SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
Conf SGUGA info Occupation Coefficient Weight
2 ( 2:1: 1/ 1) 2222ud0000 -0.871904 0.760216
6 ( 2:1: 5/ 1) 2222u0000d -0.054655 0.002987
7 ( 2:1: 1/ 2) 222u2d0000 -0.079635 0.006342
12 ( 2:1: 1/ 3) 22u22d0000 -0.155977 0.024329
16 ( 2:1: 5/ 3) 22u220000d 0.122999 0.015129
17 ( 2:1: 1/ 4) 2u222d0000 -0.060651 0.003678
27 ( 3:1: 1/ 1) 2222020000 -0.131783 0.017367
37 ( 3:1: 11/ 1) 22220u000d -0.127514 0.016260
57 ( 3:1: 1/ 3) 22u2d20000 -0.093683 0.008776
67 ( 3:1: 11/ 3) 22u2du000d -0.099994 0.009999
82 ( 3:1: 11/ 4) 2u22du000d 0.098481 0.009698
268 ( 4:1: 7/ 2) 22u2ud000d 0.056966 0.003245
278 ( 4:1: 7/ 3) 2u22ud000d -0.059485 0.003538
529 ( 5:1: 18/ 5) 2220ud0020 0.108429 0.011757
798 ( 5:1: 7/ 12) 2022ud0200 0.058438 0.003415
873 ( 5:1: 2/ 14) 0222ud2000 0.114931 0.013209
4502 ( 7:1: 1/ 6) uu22uddd00 -0.050160 0.002516
The CI coefficients for the MIXED state nr. 3
--------------------------------------------------------------------------------
CI COEFFICIENTS LARGER THAN 0.50D-01
Occupation of active orbitals, and spin coupling
of open shells. (u,d: Spin up or down).
SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
Conf SGUGA info Occupation Coefficient Weight
1 ( 1:1: 1/ 1) 2222200000 -0.117463 0.013798
2 ( 2:1: 1/ 1) 2222ud0000 0.168908 0.028530
6 ( 2:1: 5/ 1) 2222u0000d -0.110658 0.012245
7 ( 2:1: 1/ 2) 222u2d0000 0.362323 0.131278
12 ( 2:1: 1/ 3) 22u22d0000 -0.740995 0.549073
27 ( 3:1: 1/ 1) 2222020000 -0.287377 0.082585
42 ( 3:1: 1/ 2) 222ud20000 -0.059722 0.003567
67 ( 3:1: 11/ 3) 22u2du000d -0.060423 0.003651
108 ( 3:1: 7/ 6) 22202u00d0 -0.079925 0.006388
162 ( 3:1: 1/ 10) 2202220000 0.076994 0.005928
168 ( 3:1: 7/ 10) 22022u00d0 0.051583 0.002661
172 ( 3:1: 11/ 10) 22022u000d -0.072591 0.005269
177 ( 3:1: 1/ 11) 2ud2220000 -0.073178 0.005355
187 ( 3:1: 11/ 11) 2ud22u000d 0.076210 0.005808
265 ( 4:1: 4/ 2) 22u2ud00d0 0.053988 0.002915
268 ( 4:1: 7/ 2) 22u2ud000d -0.112877 0.012741
428 ( 5:1: 37/ 2) 22u20d0002 -0.052726 0.002780
1169 ( 5:1: 18/ 21) 22u02d0020 -0.099813 0.009963
1718 ( 5:1: 7/ 35) 20u22d0200 0.054257 0.002944
1793 ( 5:1: 2/ 37) 02u22d2000 0.097333 0.009474
The CI coefficients for the MIXED state nr. 4
--------------------------------------------------------------------------------
CI COEFFICIENTS LARGER THAN 0.50D-01
Occupation of active orbitals, and spin coupling
of open shells. (u,d: Spin up or down).
SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
Conf SGUGA info Occupation Coefficient Weight
2 ( 2:1: 1/ 1) 2222ud0000 0.151994 0.023102
5 ( 2:1: 4/ 1) 2222u000d0 -0.052900 0.002798
6 ( 2:1: 5/ 1) 2222u0000d -0.070020 0.004903
7 ( 2:1: 1/ 2) 222u2d0000 -0.808851 0.654239
11 ( 2:1: 5/ 2) 222u20000d -0.072452 0.005249
12 ( 2:1: 1/ 3) 22u22d0000 -0.292372 0.085481
15 ( 2:1: 4/ 3) 22u22000d0 0.053328 0.002844
27 ( 3:1: 1/ 1) 2222020000 -0.129317 0.016723
33 ( 3:1: 7/ 1) 22220u00d0 -0.071727 0.005145
42 ( 3:1: 1/ 2) 222ud20000 0.055508 0.003081
48 ( 3:1: 7/ 2) 222udu00d0 0.180366 0.032532
63 ( 3:1: 7/ 3) 22u2du00d0 0.066080 0.004367
117 ( 3:1: 1/ 7) 22ud220000 -0.051579 0.002660
123 ( 3:1: 7/ 7) 22ud2u00d0 -0.100853 0.010171
127 ( 3:1: 11/ 7) 22ud2u000d -0.098073 0.009618
142 ( 3:1: 11/ 8) 2u2d2u000d 0.061918 0.003834
258 ( 4:1: 7/ 1) 222uud000d -0.109546 0.012000
268 ( 4:1: 7/ 2) 22u2ud000d -0.056249 0.003164
298 ( 4:1: 7/ 5) 22uu2d000d 0.052335 0.002739
369 ( 5:1: 18/ 1) 222u0d0020 -0.052161 0.002721
1398 ( 5:1: 7/ 27) 202u2d0200 0.058775 0.003454
1473 ( 5:1: 2/ 29) 022u2d2000 0.105755 0.011184
--
--- Stop Module: caspt2 at Tue Jan 24 11:33:34 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory
--- Module caspt2 spent 14 hours 15 minutes 34 seconds ---
Timing: Wall=69453.67 User=52667.89 System=4813.51
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发表于 Post on 2023-1-25 23:48:04
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