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#1 2022-03-29 03:08:04
- shuyunZhang
- Member
- Registered: 2022-03-23
- Posts: 6
Molcas inline base group
I was recently repeating a calculation using molCAS version 8.4, and then I needed to base a specific element U using MolPro's ECP60MDF base group, and I kept receiving errors.
/*casscf and caspt2 for the uranyl nitrate*/
&GATEWAY
Basis set
O.6-31G*.
O1 -0.00021000 0.13039700 1.76060800
O2 0.00031200 -0.13042500 -1.76067700
O3 -0.00023400 2.53594300 -0.13642000
O4 0.00003600 -2.53620700 0.13620600
O5 -2.22527900 1.07926400 -0.03775800
O6 -4.13414400 0.00011800 0.00036700
O7 -2.22540700 -1.07928400 0.03749200
O8 2.22515300 1.07933900 -0.03762100
O9 4.13408300 0.00030800 0.00026100
O10 2.22541600 -1.07920600 0.03777300
End of basis
Basis set
N.6-31G*.
N1 -2.92988600 0.00001900 0.00005400
N2 2.92983300 0.00014800 0.00017200
End of basis
Basis set
H.6-31G*.
H1 0.78585600 2.93912400 0.26945400
H2 -0.78652300 -2.93959100 -0.26854200
H3 -0.78740900 2.93853100 0.26796000
H4 0.78671800 -2.93933700 -0.26856200
End of basis
EXPERT
basis set
U.ECP / inline
32.00 3
1 2 1.00000000 0.00000000
4 2 16.91870874 529.53526911
2 3.40970576 4.27018845
2 0.79302733 0.09998874
2 0.19378381 0.00626781
8 2 13.16953414 100.93359134
2 10.60784728 175.95423897
2 2.69049397 -0.00210787
2 2.08929800 -0.19041648
2 0.54050990 0.00494627
2 0.40482776 -0.01652483
2 0.11250285 0.00082033
2 0.09508873 -0.00100028
8 2 9.06784123 62.85927902
2 8.53362678 90.20882494
2 1.63646790 -0.08282418
2 1.54425719 -0.15307917
2 0.47961552 -0.00008720
2 0.41164502 0.00484078
2 0.13990510 -0.00006136
2 0.17494682 -0.00240839
8 2 5.14746012 15.68628229
2 5.29241394 22.32105345
2 1.05726701 -0.20689333
2 0.98063114 -0.08434451
2 0.48259555 0.06084446
2 0.55434882 0.00231264
2 0.23674544 -0.00204069
2 0.21559852 0.00348388
6 2 18.83643086 -44.41029420
2 18.74850924 -53.65339478
2 6.49279545 -2.55219343
2 6.57472519 -3.34380088
2 2.58151924 0.04527524
2 2.58690949 0.05637947
8 2 13.16953414 -201.86718267
2 10.60784728 175.95423897
2 2.69049397 0.00421574
2 2.08929800 -0.19041648
2 0.54050990 -0.00989253
2 0.40482776 -0.01652483
2 0.11250285 -0.00164066
2 0.09508873 -0.00100028
8 2 9.06784123 -62.85927902
2 8.53362678 60.13921663
2 1.63646790 0.08282418
2 1.54425719 -0.10205278
2 0.47961552 0.00008720
2 0.41164502 0.00322718
2 0.13990510 0.00006136
2 0.17494682 -0.00160559
8 2 5.14746012 -10.45752153
2 5.29241394 11.16052672
2 1.05726701 0.13792889
2 0.98063114 -0.04217226
2 0.48259555 -0.04056298
2 0.55434882 0.00115632
2 0.23674544 0.00136046
2 0.21559852 0.00174194
U s ECP60MDF : 14 6 1.14 1.14 1.14 1.14 1.14 1.14
(14s)/[6s] for U ECP60MDF
29520.8340 4449.8874 1018.7754 289.5348 46.9990
33.5707 23.9791 10.1441 2.7658 1.4570
0.6151 0.2780 0.0570 0.0233
0.000044 0.000320 0.001395 0.002814 0.096435
-0.487967 0.807508 -1.127504 1.060527 0.400292
0.016450 -0.000219 -0.000042 -0.000176
-0.000033 -0.000252 -0.001015 -0.002415 -0.039561
0.218831 -0.397990 0.664738 -1.013418 -0.393365
0.904344 0.518022 0.073065 0.029494
0.000014 0.000103 0.000411 0.001004 0.014267
-0.081043 0.150715 -0.259766 0.420775 0.189368
-0.540005 -0.412368 0.784983 0.424189
-0.000040 -0.000298 -0.001259 -0.002775 -0.050598
0.253466 -0.440238 0.745253 -1.600118 0.109425
2.867628 -2.240568 -0.564799 1.005222
-0.000052 -0.000339 -0.001749 -0.002574 -0.114002
0.460601 -0.667382 0.973604 -2.866306 2.637145
0.781971 -2.330988 2.737967 -1.958184
-0.000106 -0.000790 -0.003263 -0.007528 -0.096221
0.485331 -0.882533 1.727216 -7.334892 11.247552
-9.107755 4.807540 -1.837764 0.966838
U p ECP60MDF : 13 6 1.13 1.13 1.13 1.13 1.13 1.13
(13p)/[6p] for U ECP60MDF
499.7488 114.0192 21.9088 15.6492 11.1780
7.9843 3.1325 1.6077 0.7061 0.3229
0.1329 0.0800 0.0271
0.000219 0.001190 -0.042782 0.324353 -0.511529
-0.071299 0.704008 0.465061 0.054229 -0.001819
0.002302 -0.001129 0.000143
-0.000127 -0.000643 0.018120 -0.166453 0.306811
-0.014845 -0.476924 -0.276612 0.480908 0.615543
0.158324 -0.005358 0.003348
0.000103 0.000473 -0.011387 0.121930 -0.234776
0.011640 0.408928 0.240978 -0.888499 -0.081066
0.350416 0.613368 0.144497
-0.000219 -0.000353 -0.018092 -0.055835 0.157684
0.140305 -0.907514 0.013107 1.811441 -1.372113
-1.074410 1.296881 0.249768
-0.000595 0.001246 -0.195716 0.559357 -0.775626
0.968111 -2.680683 2.940086 -0.333255 -2.202343
3.526594 -1.910003 -0.256716
0.000338 0.002000 -0.062289 0.603816 -1.392522
0.608885 2.933431 -5.469685 5.883058 -4.876290
3.141966 -0.903616 -0.504585
U d ECP60MDF : 10 5 1.10 1.10 1.10 1.10 1.10
(10d)/[5d] for U ECP60MDF
258.1524 75.1703 20.7869 7.6295 5.5167
2.6058 1.2781 0.5617 0.2135 0.0719
0.000136 0.001076 0.012136 -0.229921 0.278231
0.551975 0.377844 0.074069 0.000082 0.000484
-0.000042 -0.000450 -0.003939 0.084412 -0.113456
-0.213270 -0.100722 0.321783 0.561639 0.344991
-0.000027 -0.001045 -0.004760 0.128096 -0.162964
-0.463388 -0.054235 1.072575 -0.281443 -0.608317
-0.000293 0.003467 -0.009267 -0.010746 -0.060234
1.266130 -1.508105 0.062980 1.054738 -0.898798
-0.000057 -0.001967 -0.010974 0.427668 -0.708332
-1.037124 2.617986 -2.545826 1.686553 -0.787351
U f ECP60MDF : 8 4 1.8 1.8 1.8 1.8
(8f)/[4f] for U ECP60MDF
59.3666 20.3890 8.1761 3.5111 1.6789
0.7604 0.3170 0.1149
0.001424 0.011120 0.041970 0.207732 0.370755
0.373775 0.252996 0.097955
-0.001690 -0.011132 -0.050308 -0.221735 -0.378340
-0.013232 0.525098 0.473370
-0.002261 -0.018893 -0.067853 -0.414443 -0.431246
1.002423 -0.036904 -0.612297
-0.000347 0.030982 -0.008213 0.721303 -0.469218
-0.747053 1.376481 -0.944182
U g ECP60MDF : 6 3 1.6 1.6 1.6
(6g)/[3g] for U ECP60MDF
59.3666 20.3890 8.1761 3.5111 1.6789
0.7604
0.001014 0.011848 0.039302 0.124196 0.233870
0.684875
0.003561 0.028234 0.137274 0.304284 0.787343
-0.903712
-0.000733 -0.075550 -0.064958 -1.260170 1.661908
-0.787501
*
ECP,U,60,5,3;
1; 2,1.00000000,0.00000000;
4; 2,16.91870874,529.53526911; 2,3.40970576,4.27018845; 2,0.79302733,0.09998874; 2,0.19378381,0.00626781;
8; 2,13.16953414,100.93359134; 2,10.60784728,175.95423897; 2,2.69049397,-0.00210787; 2,2.08929800,-0.19041648; 2,0.54050990,0.00494627; 2,0.40482776,-0.01652483; 2,0.11250285,0.00082033; 2,0.09508873,-0.00100028;
8; 2,9.06784123,62.85927902; 2,8.53362678,90.20882494; 2,1.63646790,-0.08282418; 2,1.54425719,-0.15307917; 2,0.47961552,-0.00008720; 2,0.41164502,0.00484078; 2,0.13990510,-0.00006136; 2,0.17494682,-0.00240839;
8; 2,5.14746012,15.68628229; 2,5.29241394,22.32105345; 2,1.05726701,-0.20689333; 2,0.98063114,-0.08434451; 2,0.48259555,0.06084446; 2,0.55434882,0.00231264; 2,0.23674544,-0.00204069; 2,0.21559852,0.00348388;
6; 2,18.83643086,-44.41029420; 2,18.74850924,-53.65339478; 2,6.49279545,-2.55219343; 2,6.57472519,-3.34380088; 2,2.58151924,0.04527524; 2,2.58690949,0.05637947;
8; 2,13.16953414,-201.86718267; 2,10.60784728,175.95423897; 2,2.69049397,0.00421574; 2,2.08929800,-0.19041648; 2,0.54050990,-0.00989253; 2,0.40482776,-0.01652483; 2,0.11250285,-0.00164066; 2,0.09508873,-0.00100028;
8; 2,9.06784123,-62.85927902; 2,8.53362678,60.13921663; 2,1.63646790,0.08282418; 2,1.54425719,-0.10205278; 2,0.47961552,0.00008720; 2,0.41164502,0.00322718; 2,0.13990510,0.00006136; 2,0.17494682,-0.00160559;
8; 2,5.14746012,-10.45752153; 2,5.29241394,11.16052672; 2,1.05726701,0.13792889; 2,0.98063114,-0.04217226; 2,0.48259555,-0.04056298; 2,0.55434882,0.00115632; 2,0.23674544,0.00136046; 2,0.21559852,0.00174194;
* Spectral Representation Operator
End of Spectral Representation Operator
U 0.00004300 -0.00002000 -0.00004100
End of basis set
>>>> Do While <<<<
&SEWARD
&SCF
&RASSCF
LUMORB
spin=1
NACTEL=10 0 0
INACTIVE=90
Ras2=8
Ciroot=10 10 1
&GRID_IT
All
&CASPT2
Multistate=10 1 2 3 4 5 6 7 8 9 10
>>>> EndDo <<<<End of basis
EXPERT
basis set
U.ECP / inline
32.00 3
1 2 1.00000000 0.00000000
4 2 16.91870874 529.53526911
2 3.40970576 4.27018845
****** Error *******
2 0.79302733 0.09998874
###############################################################################
###############################################################################
### ###
### ###
### Error in FindErrorLine ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: gateway at Tue Mar 29 09:37:44 2022 /rc= _INPUT_ERROR_ ---
Non-zero return code - check program input/output
--- Start Module: auto at Tue Mar 29 09:37:44 2022
--- Stop Module: auto at Tue Mar 29 09:37:44 2022 /rc=0 ---
--- Stop Module: auto at Tue Mar 29 09:37:44 2022 /rc=0 ---Offline
#2 2022-03-29 08:23:06
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Molcas inline base group
You need (I guess) an orbital basis set in addition to the ECP. You can use the file basis_library/STUTTGART as a guide (it contains, for U, ECP60MWB_ANO instead of ECP60MDF).
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#3 2022-03-29 10:18:30
- shuyunZhang
- Member
- Registered: 2022-03-23
- Posts: 6
Re: Molcas inline base group
Thank you very much for your reply and I will explore how to add the track base group you mentioned later.
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