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#1 2019-03-26 12:34:05

bass
Member
Registered: 2018-12-05
Posts: 11

SOC energies

Dear all,
I am trying to calculate spin-orbit coupling between two spin states of [Co(CN)6]-4 complex (spin=4 & spin=2). I faced a problem with excitation energies that supposed to be in 700 eV range but actually i got excitation energies around 30 eV.
Can you help me please about this problem?
Thank you

Input:


> export MOLCAS_MEM=5000
> export MOLCAS_PRINT=2
> export MOLCAS_MOLDEN=ON


 &SEWARD &END
Title
[Co(CN)6]-4
Basis set
Co.ano-rcc...6s5p3d2f1g.
Co      -0.000008   -0.000039    0.000021 /Angstrom
End of basis
Basis set
N.ano-rcc...4s3p2d1f.
 N1     -0.001436    0.012466    3.628136  /Angstrom
 N2      0.012389    3.504059    0.012317  /Angstrom
 N3      3.628145    0.012347   -0.001223  /Angstrom
 N4      0.001324   -0.012428   -3.628154  /Angstrom
 N5     -0.012194   -3.504119   -0.012527  /Angstrom
 N6     -3.628201   -0.012257    0.001434  /Angstrom
End of basis
Basis set
C.ano-rcc...4s3p2d1f.
 C1      0.000936    0.006459    2.466407  /Angstrom
 C2      0.007621    2.343957    0.007660  /Angstrom
 C3      2.466416    0.006347    0.001053  /Angstrom
 C4     -0.001017   -0.006454   -2.466425  /Angstrom
 C5     -0.007504   -2.344017   -0.007791  /Angstrom
 C6     -2.466471   -0.006322   -0.000909  /Angstrom
End of basis
Cholesky
Douglas-Kroll
AMFI
SDipole
End of input
 

>> COPY $CurrDir/file1.JobIph JOB001
>> COPY $CurrDir/file2.JobIph JOB002

 &RASSI &END
Nr of JobIphs
  2 40 115
  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
  1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115
SpinOrbit
End of input

output:

Eigenvalues of complex Hamiltonian:
   -----------------------------------

  (Shifted by EVAC (a.u.) =           -1000.0)

        Relative EVac(au)    Rel lowest level(eV)    D:o, cm**(-1)

     1     -945.80258663            0.000000               0.000
     2     -945.80258663            0.000000               0.000
     3     -945.80245929            0.003465              27.947
     4     -945.80245929            0.003465              27.947
     5     -945.78863731            0.379580            3061.520
     6     -945.78863731            0.379580            3061.520
     7     -945.78852119            0.382740            3087.006
     8     -945.78852119            0.382740            3087.006
     9     -945.78069105            0.595809            4805.523
    10     -945.78069105            0.595809            4805.523
    11     -945.78056737            0.599175            4832.669
    12     -945.78056737            0.599175            4832.669
    13     -945.74641148            1.528603           12329.019
    14     -945.74641148            1.528603           12329.019
    15     -945.73354139            1.878816           15153.677
    16     -945.73354139            1.878816           15153.677
    17     -945.71082448            2.496975           20139.462
    18     -945.71082448            2.496975           20139.462
    19     -945.70651242            2.614312           21085.851
    20     -945.70651242            2.614312           21085.851
    21     -945.70296716            2.710784           21863.946
    22     -945.70296716            2.710784           21863.946
    23     -945.69883282            2.823285           22771.328
    24     -945.69883282            2.823285           22771.328
    25     -945.68671425            3.153048           25431.048
    26     -945.68671425            3.153048           25431.048
    27     -945.67822734            3.383988           27293.708
    28     -945.67822734            3.383988           27293.708
    29     -945.66149281            3.839358           30966.514
    30     -945.66149281            3.839358           30966.514
    31     -945.65985760            3.883855           31325.402
    32     -945.65985760            3.883855           31325.402
    33     -945.65046134            4.139540           33387.641
    34     -945.65046134            4.139540           33387.641
    35     -945.57329268            6.239406           50324.205
    36     -945.57329268            6.239406           50324.205
    37     -945.56381164            6.497398           52405.053
    38     -945.56381164            6.497398           52405.053
    39     -945.56218424            6.541682           52762.225
    40     -945.56218424            6.541682           52762.225
    41     -945.56060918            6.584541           53107.910
    42     -945.56060918            6.584541           53107.910
    43     -945.53431502            7.300042           58878.813
    44     -945.53431502            7.300042           58878.813
    45     -945.52713187            7.495505           60455.331
    46     -945.52713187            7.495505           60455.331
    47     -945.52694319            7.500640           60496.741
    48     -945.52694319            7.500640           60496.741
    49     -945.52549857            7.539950           60813.799
    50     -945.52549857            7.539950           60813.799
    51     -945.52026425            7.682383           61962.600
    52     -945.52026425            7.682383           61962.600
    53     -945.51818193            7.739046           62419.616
    54     -945.51818193            7.739046           62419.616
    55     -945.51794505            7.745492           62471.605
    56     -945.51794505            7.745492           62471.605
    57     -945.51283857            7.884446           63592.349
    58     -945.51283857            7.884446           63592.349
    59     -945.51267892            7.888790           63627.387
    60     -945.51267892            7.888790           63627.387
    61     -945.49759381            8.299277           66938.187
    62     -945.49759381            8.299277           66938.187
    63     -945.49758979            8.299386           66939.068
    64     -945.49758979            8.299386           66939.068
    65     -945.49428425            8.389335           67664.551
    66     -945.49428425            8.389335           67664.551
    67     -945.49326497            8.417071           67888.257
    68     -945.49326497            8.417071           67888.257
    69     -945.49325160            8.417435           67891.192
    70     -945.49325160            8.417435           67891.192
    71     -945.49223827            8.445009           68113.592
    72     -945.49223827            8.445009           68113.592
    73     -945.47907134            8.803299           71003.398
    74     -945.47907134            8.803299           71003.398
    75     -945.47776495            8.838848           71290.118
    76     -945.47776495            8.838848           71290.118
    77     -945.47739765            8.848842           71370.731
    78     -945.47739765            8.848842           71370.731
    79     -945.47690959            8.862123           71477.847
    80     -945.47690959            8.862123           71477.847
    81     -945.47577783            8.892920           71726.239
    82     -945.47577783            8.892920           71726.239
    83     -945.47481240            8.919191           71938.129
    84     -945.47481240            8.919191           71938.129
    85     -945.46820108            9.099094           73389.146
    86     -945.46820108            9.099094           73389.146
    87     -945.46775561            9.111216           73486.914
    88     -945.46775561            9.111216           73486.914
    89     -945.46696613            9.132699           73660.185
    90     -945.46696613            9.132699           73660.185
    91     -945.46692327            9.133865           73669.591
    92     -945.46692327            9.133865           73669.591
    93     -945.45054842            9.579447           77263.457
    94     -945.45054842            9.579447           77263.457
    95     -945.45054120            9.579644           77265.039
    96     -945.45054120            9.579644           77265.039
    97     -945.44634206            9.693908           78186.646
    98     -945.44634206            9.693908           78186.646
    99     -945.44630824            9.694829           78194.069
   100     -945.44630824            9.694829           78194.069
   101     -945.43983752            9.870906           79614.227
   102     -945.43983752            9.870906           79614.227
   103     -945.43512537            9.999130           80648.424
   104     -945.43512537            9.999130           80648.424
   105     -945.43424163           10.023178           80842.383
   106     -945.43424163           10.023178           80842.383
   107     -945.43353046           10.042530           80998.467
   108     -945.43353046           10.042530           80998.467
   109     -945.43345211           10.044662           81015.662
   110     -945.43345211           10.044662           81015.662
   111     -945.42913488           10.162139           81963.185
   112     -945.42913488           10.162139           81963.185
   113     -945.42877154           10.172026           82042.927
   114     -945.42877154           10.172026           82042.927
   115     -945.42843415           10.181207           82116.977
   116     -945.42843415           10.181207           82116.977
   117     -945.42581113           10.252583           82692.664
   118     -945.42581113           10.252583           82692.664
   119     -945.42151621           10.369454           83635.289
   120     -945.42151621           10.369454           83635.289
   121     -945.42102735           10.382756           83742.581
   122     -945.42102735           10.382756           83742.581
   123     -945.41836107           10.455310           84327.763
   124     -945.41836107           10.455310           84327.763
   125     -945.41811874           10.461904           84380.949
   126     -945.41811874           10.461904           84380.949
   127     -945.40289429           10.876182           87722.328
   128     -945.40289429           10.876182           87722.328
   129     -945.39673117           11.043889           89074.976
   130     -945.39673117           11.043889           89074.976
   131     -945.39567308           11.072681           89307.201
   132     -945.39567308           11.072681           89307.201
   133     -945.39493686           11.092715           89468.783
   134     -945.39493686           11.092715           89468.783
   135     -945.39255523           11.157522           89991.489
   136     -945.39255523           11.157522           89991.489
   137     -945.38923021           11.248001           90721.247
   138     -945.38923021           11.248001           90721.247
   139     -945.38242314           11.433230           92215.226
   140     -945.38242314           11.433230           92215.226
   141     -945.37933342           11.517306           92893.341
   142     -945.37933342           11.517306           92893.341
   143     -945.37912359           11.523016           92939.394
   144     -945.37912359           11.523016           92939.394
   145     -945.37780044           11.559020           93229.791
   146     -945.37780044           11.559020           93229.791
   147     -945.37623773           11.601544           93572.768
   148     -945.37623773           11.601544           93572.768
   149     -945.37586305           11.611740           93655.000
   150     -945.37586305           11.611740           93655.000
   151     -945.36849553           11.812220           95271.983
   152     -945.36849553           11.812220           95271.983
   153     -945.36739573           11.842147           95513.361
   154     -945.36739573           11.842147           95513.361
   155     -945.36323262           11.955431           96427.059
   156     -945.36323262           11.955431           96427.059
   157     -945.35843758           12.085911           97479.448
   158     -945.35843758           12.085911           97479.448
   159     -945.35759839           12.108746           97663.629
   160     -945.35759839           12.108746           97663.629
   161     -945.35743718           12.113133           97699.012
   162     -945.35743718           12.113133           97699.012
   163     -945.35473434           12.186681           98292.216
   164     -945.35473434           12.186681           98292.216
   165     -945.35198551           12.261481           98895.515
   166     -945.35198551           12.261481           98895.515
   167     -945.35121067           12.282565           99065.572
   168     -945.35121067           12.282565           99065.572
   169     -945.35096134           12.289350           99120.293
   170     -945.35096134           12.289350           99120.293
   171     -945.34903950           12.341645           99542.088
   172     -945.34903950           12.341645           99542.088
   173     -945.34806058           12.368283           99756.936
   174     -945.34806058           12.368283           99756.936
   175     -945.34782472           12.374701           99808.702
   176     -945.34782472           12.374701           99808.702
   177     -945.34494872           12.452961          100439.911
   178     -945.34494872           12.452961          100439.911
   179     -945.34482476           12.456334          100467.117
   180     -945.34482476           12.456334          100467.117
   181     -945.34476190           12.458045          100480.913
   182     -945.34476190           12.458045          100480.913
   183     -945.32454680           13.008126          104917.614
   184     -945.32454680           13.008126          104917.614
   185     -945.31885915           13.162895          106165.911
   186     -945.31885915           13.162895          106165.911
   187     -945.31703216           13.212610          106566.888
   188     -945.31703216           13.212610          106566.888
   189     -945.31702003           13.212940          106569.550
   190     -945.31702003           13.212940          106569.550
   191     -945.31428801           13.287282          107169.159
   192     -945.31428801           13.287282          107169.159
   193     -945.31428019           13.287495          107170.876
   194     -945.31428019           13.287495          107170.876
   195     -945.30746467           13.472954          108666.709
   196     -945.30746467           13.472954          108666.709
   197     -945.30593611           13.514549          109002.190
   198     -945.30593611           13.514549          109002.190
   199     -945.30487714           13.543364          109234.606
   200     -945.30487714           13.543364          109234.606
   201     -945.30417402           13.562497          109388.923
   202     -945.30417402           13.562497          109388.923
   203     -945.30411852           13.564008          109401.103
   204     -945.30411852           13.564008          109401.103
   205     -945.30096464           13.649829          110093.300
   206     -945.30096464           13.649829          110093.300
   207     -945.29981926           13.680996          110344.683
   208     -945.29981926           13.680996          110344.683
   209     -945.29561014           13.795532          111268.478
   210     -945.29561014           13.795532          111268.478
   211     -945.29550339           13.798437          111291.907
   212     -945.29550339           13.798437          111291.907
   213     -945.29542376           13.800604          111309.383
   214     -945.29542376           13.800604          111309.383
   215     -945.29451156           13.825426          111509.588
   216     -945.29451156           13.825426          111509.588
   217     -945.29248519           13.880567          111954.324
   218     -945.29248519           13.880567          111954.324
   219     -945.28867975           13.984118          112789.521
   220     -945.28867975           13.984118          112789.521
   221     -945.28276762           14.144995          114087.084
   222     -945.28276762           14.144995          114087.084
   223     -945.26311333           14.679816          118400.703
   224     -945.26311333           14.679816          118400.703
   225     -945.26309100           14.680423          118405.604
   226     -945.26309100           14.680423          118405.604
   227     -945.26272348           14.690424          118486.265
   228     -945.26272348           14.690424          118486.265
   229     -945.26241996           14.698683          118552.881
   230     -945.26241996           14.698683          118552.881
   231     -945.26236786           14.700101          118564.315
   232     -945.26236786           14.700101          118564.315
   233     -945.26205658           14.708571          118632.633
   234     -945.26205658           14.708571          118632.633
   235     -945.26201995           14.709568          118640.673
   236     -945.26201995           14.709568          118640.673
   237     -945.26111836           14.734102          118838.549
   238     -945.26111836           14.734102          118838.549
   239     -945.25949380           14.778308          119195.098
   240     -945.25949380           14.778308          119195.098
   241     -945.25944230           14.779709          119206.401
   242     -945.25944230           14.779709          119206.401
   243     -945.24470822           15.180644          122440.159
   244     -945.24470822           15.180644          122440.159
   245     -945.24470004           15.180867          122441.954
   246     -945.24470004           15.180867          122441.954
   247     -945.24469728           15.180942          122442.558
   248     -945.24469728           15.180942          122442.558
   249     -945.23756887           15.374916          124007.063
   250     -945.23756887           15.374916          124007.063
   251     -945.22831154           15.626821          126038.813
   252     -945.22831154           15.626821          126038.813
   253     -945.22114855           15.821735          127610.908
   254     -945.22114855           15.821735          127610.908
   255     -945.22023199           15.846676          127812.070
   256     -945.22023199           15.846676          127812.070
   257     -945.21665919           15.943897          128596.208
   258     -945.21665919           15.943897          128596.208
   259     -945.21513865           15.985273          128929.927
   260     -945.21513865           15.985273          128929.927
   261     -945.21404221           16.015109          129170.570
   262     -945.21404221           16.015109          129170.570
   263     -945.21404098           16.015142          129170.839
   264     -945.21404098           16.015142          129170.839
   265     -945.19491191           16.535671          133369.184
   266     -945.19491191           16.535671          133369.184
   267     -945.18980469           16.674645          134490.091
   268     -945.18980469           16.674645          134490.091
   269     -945.18676217           16.757436          135157.845
   270     -945.18676217           16.757436          135157.845
   271     -945.18024734           16.934714          136587.685
   272     -945.18024734           16.934714          136587.685
   273     -945.16396501           17.377779          140161.244
   274     -945.16396501           17.377779          140161.244
   275     -945.16320918           17.398346          140327.130
   276     -945.16320918           17.398346          140327.130
   277     -945.16320845           17.398366          140327.290
   278     -945.16320845           17.398366          140327.290
   279     -945.14923993           17.778469          143393.026
   280     -945.14923993           17.778469          143393.026
   281     -945.14923965           17.778476          143393.087
   282     -945.14923965           17.778476          143393.087
   283     -945.13499563           18.166076          146519.289
   284     -945.13499563           18.166076          146519.289
   285     -945.13438848           18.182597          146652.542
   286     -945.13438848           18.182597          146652.542
   287     -945.13040428           18.291013          147526.972
   288     -945.13040428           18.291013          147526.972
   289     -945.12814872           18.352390          148022.010
   290     -945.12814872           18.352390          148022.010
   291     -945.12601079           18.410566          148491.232
   292     -945.12601079           18.410566          148491.232
   293     -945.12601078           18.410566          148491.234
   294     -945.12601078           18.410566          148491.234
   295     -945.11475393           18.716880          150961.828
   296     -945.11475393           18.716880          150961.828
   297     -945.10809408           18.898104          152423.497
   298     -945.10809408           18.898104          152423.497
   299     -945.09925432           19.138646          154363.599
   300     -945.09925432           19.138646          154363.599
   301     -945.09925341           19.138671          154363.800
   302     -945.09925341           19.138671          154363.800
   303     -945.09838921           19.162187          154553.468
   304     -945.09838921           19.162187          154553.468
   305     -945.09697283           19.200729          154864.329
   306     -945.09697283           19.200729          154864.329
   307     -945.09560513           19.237946          155164.504
   308     -945.09560513           19.237946          155164.504
   309     -945.08856259           19.429583          156710.163
   310     -945.08856259           19.429583          156710.163
   311     -945.08828266           19.437200          156771.600
   312     -945.08828266           19.437200          156771.600
   313     -945.08434100           19.544458          157636.695
   314     -945.08434100           19.544458          157636.695
   315     -945.08433993           19.544488          157636.930
   316     -945.08433993           19.544488          157636.930
   317     -945.08335461           19.571299          157853.183
   318     -945.08335461           19.571299          157853.183
   319     -945.08228754           19.600336          158087.377
   320     -945.08228754           19.600336          158087.377
   321     -945.06300010           20.125174          162320.480
   322     -945.06300010           20.125174          162320.480
   323     -945.05468779           20.351363          164144.822
   324     -945.05468779           20.351363          164144.822
   325     -945.05468724           20.351378          164144.941
   326     -945.05468724           20.351378          164144.941
   327     -945.03366559           20.923406          168758.660
   328     -945.03366559           20.923406          168758.660
   329     -945.02987972           21.026425          169589.563
   330     -945.02987972           21.026425          169589.563
   331     -945.01939403           21.311755          171890.906
   332     -945.01939403           21.311755          171890.906
   333     -945.01184085           21.517288          173548.639
   334     -945.01184085           21.517288          173548.639
   335     -945.01184027           21.517304          173548.766
   336     -945.01184027           21.517304          173548.766
   337     -945.00690996           21.651464          174630.843
   338     -945.00690996           21.651464          174630.843
   339     -945.00533914           21.694208          174975.599
   340     -945.00533914           21.694208          174975.599
   341     -944.98982271           22.116432          178381.061
   342     -944.98982271           22.116432          178381.061
   343     -944.96010410           22.925116          184903.541
   344     -944.96010410           22.925116          184903.541
   345     -944.96010369           22.925128          184903.633
   346     -944.96010369           22.925128          184903.633
   347     -944.95957927           22.939398          185018.730
   348     -944.95957927           22.939398          185018.730
   349     -944.94968211           23.208713          187190.905
   350     -944.94968211           23.208713          187190.905
   351     -944.94851412           23.240496          187447.250
   352     -944.94851412           23.240496          187447.250
   353     -944.94522235           23.330069          188169.709
   354     -944.94522235           23.330069          188169.709
   355     -944.94317514           23.385777          188619.020
   356     -944.94317514           23.385777          188619.020
   357     -944.93743523           23.541968          189878.784
   358     -944.93743523           23.541968          189878.784
   359     -944.91426523           24.172455          194964.010
   360     -944.91426523           24.172455          194964.010
   361     -944.89769615           24.623323          198600.504
   362     -944.89769615           24.623323          198600.504
   363     -944.86449332           25.526818          205887.682
   364     -944.86449332           25.526818          205887.682
   365     -944.83166236           26.420194          213093.247
   366     -944.83166236           26.420194          213093.247
   367     -944.76498156           28.234671          227727.990
   368     -944.76498156           28.234671          227727.990
   369     -944.76137060           28.332930          228520.504
   370     -944.76137060           28.332930          228520.504
   371     -944.75580401           28.484405          229742.229
   372     -944.75580401           28.484405          229742.229
   373     -944.73718264           28.991118          233829.147
   374     -944.73718264           28.991118          233829.147
   375     -944.73450371           29.064016          234417.105
   376     -944.73450371           29.064016          234417.105
   377     -944.72899009           29.214049          235627.205
   378     -944.72899009           29.214049          235627.205
   379     -944.72468248           29.331265          236572.616
   380     -944.72468248           29.331265          236572.616
   381     -944.72170864           29.412187          237225.299
   382     -944.72170864           29.412187          237225.299
   383     -944.71584700           29.571690          238511.778
   384     -944.71584700           29.571690          238511.778
   385     -944.59915463           32.747052          264122.795
   386     -944.59915463           32.747052          264122.795
   387     -944.59336658           32.904552          265393.125
   388     -944.59336658           32.904552          265393.125
   389     -944.59144751           32.956773          265814.312
   390     -944.59144751           32.956773          265814.312

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#2 2019-03-26 12:45:58

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: SOC energies

Are you sure you got the right states? What the energy differences of the spin-free states?

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#3 2019-03-27 22:10:14

bass
Member
Registered: 2018-12-05
Posts: 11

Re: SOC energies

Thank you Ignacio for reply, but how can i ensure about the right states?
the max. energy differences of the spin-free states around 30 eV

Thanks again

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#4 2019-03-28 09:21:13

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: SOC energies

Only you know what the "right state" should look like. Are you looking for core-excited state? Then look at the natural orbitals and occupations, the CI coefficients, the difference and transition density matrices (see the WFA module). I'm pretty sure if the spin-free states differ by 30 eV you will never get 700 eV in spin-orbit-coupled states (in fact, you still get around 30 eV).

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