计算化学公社

标题: 请问老师用openmolcas计算结果最后没有出现happing landing正常吗？ [打印本页]

作者
Author: jiahui 时间: 2023-1-25 23:48
标题: 请问老师用openmolcas计算结果最后没有出现happing landing正常吗？
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

作者
Author: 函数与激情 时间: 2023-1-26 08:45
没有问题，旧的openmolcas版本最后会没有happy landing提示

欢迎光临计算化学公社 (http://bbs.keinsci.com/)