TDDFT + PCM (циклогексан)

[AlexKsen]

Уважаемые форумчане, в очередной раз, обращаюсь за советом, как начинающий пользователь Gamess.
Хочу попробовать расчет TDDFT, но с учетом растворителя в модели PCM. Никогда не пробовал методы учета растворителя, подскажите, пожалуйста, правильно ли я составил инпут? Может нужно еще что-нибудь прописать? Спасибо!

$CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=DFTTYP=B3LYP TDDFT=EXCITE $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$SCF DIRSCF=.T. $END
$SYSTEM TIMLIM=1400 MWORDS=96 $END
$STATPT OPTTOL=0.0005 NSTEP=20 $END
$TDDFT NSTATE=5 ISTATE=1 $END
$PCM SOLVNT=CYCHEX $END

$DATA
ZN33TDDFTPCM
C1
Zn 30.0 -3.90969 0.00021 0.00020
N 7.0 -4.94733 1.67801 -0.03192
N 7.0 -2.80363 0.37166 -1.62680
N 7.0 -2.80576 -0.37007 1.62936
N 7.0 -4.95022 -1.67556 0.03451
C 6.0 -5.90795 2.09937 0.80180
C 6.0 -6.45948 3.33978 0.36313
C 6.0 -5.78075 3.67891 -0.80611
C 6.0 -4.83064 2.62920 -1.04548
C 6.0 -3.90269 2.54236 -2.08582
H 1.0 -3.89774 3.38735 -2.77138
C 6.0 -2.95131 1.55542 -2.35699
C 6.0 -1.95931 1.59032 -3.39278
C 6.0 -1.20298 0.42820 -3.25904
C 6.0 -1.77959 -0.30173 -2.17028
C 6.0 -0.00013 -0.00023 -4.07352
H 1.0 0.28067 0.82416 -4.74284
C 6.0 -6.29620 1.30383 2.01053
H 1.0 -5.40971 0.99584 2.57630
H 1.0 -6.82615 0.38593 1.72797
H 1.0 -6.94290 1.87863 2.67759
C 6.0 -7.55476 4.08498 1.07102
H 1.0 -7.87497 4.96753 0.51057
H 1.0 -7.23950 4.43328 2.06347
H 1.0 -8.44029 3.45527 1.22272
C 6.0 -5.97630 4.89947 -1.65646
H 1.0 -6.79802 5.51375 -1.27919
H 1.0 -6.21545 4.64150 -2.69506
H 1.0 -5.07886 5.53064 -1.67840
C 6.0 -1.80763 2.68489 -4.40916
H 1.0 -2.66264 2.70978 -5.09926
H 1.0 -0.91252 2.54804 -5.02145
H 1.0 -1.74292 3.67514 -3.94545
C 6.0 -1.35981 -1.64053 -1.64804
H 1.0 -2.21152 -2.17202 -1.21477
H 1.0 -0.59570 -1.54100 -0.86719
H 1.0 -0.92182 -2.25522 -2.43783
C 6.0 -1.78126 0.30300 2.17245
C 6.0 -1.20265 -0.42871 3.25902
C 6.0 -1.95724 -1.59216 3.39110
C 6.0 -2.95037 -1.55619 2.35644
C 6.0 -3.89598 -2.54722 2.08026
H 1.0 -3.89883 -3.38643 2.77225
C 6.0 -4.82785 -2.63115 1.04324
C 6.0 -5.78039 -3.67910 0.80556
C 6.0 -6.45862 -3.33998 -0.36402
C 6.0 -5.90809 -2.09875 -0.80147
C 6.0 0.00003 -0.00019 4.07338
H 1.0 0.28109 -0.82437 4.74310
C 6.0 -1.35972 1.64040 1.64826
H 1.0 -2.21221 2.17216 1.21630
H 1.0 -0.59588 1.54173 0.86770
H 1.0 -0.92311 2.25554 2.43891
C 6.0 -7.55408 -4.08525 -1.07169
H 1.0 -7.86730 -4.97320 -0.51594
H 1.0 -7.24136 -4.42402 -2.06875
H 1.0 -8.44351 -3.45961 -1.21403
C 6.0 -1.80844 -2.68429 4.41043
H 1.0 -2.65995 -2.70622 5.10292
H 1.0 -0.90746 -2.55284 5.01572
H 1.0 -1.74775 -3.67581 3.94637
C 6.0 -5.97245 -4.90194 1.65348
H 1.0 -6.79102 -5.51869 1.27332
H 1.0 -6.21529 -4.64420 2.69215
H 1.0 -5.07447 -5.53070 1.67745
C 6.0 -6.29711 -1.30196 -2.00903
H 1.0 -5.41197 -1.00412 -2.58152
H 1.0 -6.81460 -0.37687 -1.72485
H 1.0 -6.96067 -1.86827 -2.66649
N 7.0 4.94593 -1.67881 -0.03086
N 7.0 2.80373 -0.37158 -1.62702
C 6.0 5.90897 -2.09841 0.80095
C 6.0 6.45942 -3.33965 0.36329
C 6.0 5.77914 -3.68005 -0.80466
C 6.0 4.83455 -2.62627 -1.04868
C 6.0 3.90239 -2.54259 -2.08552
H 1.0 3.89727 -3.38776 -2.77086
C 6.0 2.95043 -1.55607 -2.35625
C 6.0 1.96012 -1.58976 -3.39365
C 6.0 1.20269 -0.42849 -3.25890
C 6.0 1.77928 0.30147 -2.17015
H 1.0 -0.28089 -0.82468 -4.74273
C 6.0 6.29669 -1.30322 2.01007
H 1.0 5.40990 -0.99569 2.57580
H 1.0 6.82654 -0.38520 1.72816
H 1.0 6.94307 -1.87817 2.67734
C 6.0 7.55505 -4.08454 1.07097
H 1.0 7.87570 -4.96682 0.51033
H 1.0 7.23966 -4.43285 2.06336
H 1.0 8.44059 -3.45485 1.22277
C 6.0 5.97610 -4.89969 -1.65602
H 1.0 6.79791 -5.51383 -1.27875
H 1.0 6.21565 -4.64087 -2.69435
H 1.0 5.07900 -5.53121 -1.67890
C 6.0 1.80762 -2.68512 -4.40908
H 1.0 2.66248 -2.70988 -5.09938
H 1.0 0.91236 -2.54847 -5.02120
H 1.0 1.74323 -3.67536 -3.94536
C 6.0 1.35963 1.64042 -1.64812
H 1.0 2.21127 2.17200 -1.21486
H 1.0 0.59548 1.54081 -0.86727
H 1.0 0.92160 2.25501 -2.43796
N 7.0 2.80720 0.36882 1.63069
N 7.0 4.94738 1.67755 0.03249
C 6.0 1.78134 -0.30325 2.17250
C 6.0 1.20228 0.42876 3.25864
C 6.0 1.95898 1.59054 3.39294
C 6.0 2.94598 1.55933 2.35229
C 6.0 3.89555 2.54750 2.07994
H 1.0 3.89922 3.38605 2.77270
C 6.0 4.83544 2.62571 1.04940
C 6.0 5.77252 3.68467 0.79951
C 6.0 6.46030 3.33876 -0.36243
C 6.0 5.91059 2.09693 -0.79929
H 1.0 -0.28094 0.82395 4.74322
C 6.0 1.35953 -1.64034 1.64781
H 1.0 2.21213 -2.17226 1.21613
H 1.0 0.59574 -1.54206 0.86736
H 1.0 0.92334 -2.25557 2.43874
C 6.0 7.55400 4.08528 -1.07150
H 1.0 7.86796 4.97266 -0.51525
H 1.0 7.24017 4.42414 -2.06803
H 1.0 8.44378 3.46016 -1.21489
C 6.0 1.80876 2.68378 4.41089
H 1.0 2.66022 2.70643 5.10338
H 1.0 0.90758 2.55243 5.01588
H 1.0 1.74764 3.67510 3.94638
C 6.0 5.97197 4.90220 1.65329
H 1.0 6.79117 5.51840 1.27364
H 1.0 6.21518 4.64204 2.69116
H 1.0 5.07509 5.53250 1.67924
C 6.0 6.29679 1.30226 -2.00914
H 1.0 5.41142 1.00498 -2.58151
H 1.0 6.81417 0.37690 -1.72560
H 1.0 6.96012 1.86878 -2.66664
Zn 30.0 3.90962 -0.00011 0.00012
$END

[sanya1024]

Добавьте smd=.t. -- включится более продвинутая параметризация SMD (Solvation Model Density). Кстати, для нее доступно больше растворителей.

[AlexKsen]

Спасибо. Попробую.