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想请教下各位老师,目前我使用MOLPRO利用CASSCF方法对小体系进行S1态的构型优化,但是手册里构型优化optg没有提到对某一电子态的优化。所以想请教下各位老师是加入什么关键词还是optg会按照上一步CASSCF的输入进行优化。以下是我的输入:(先做一个special state的CASSCF(S1态),再做构型优化)
***,CAS opt for link1_nh3
File,2,06_link1_cas_opt.wfu
memory,1000,m
Gprint,basis,CIvector
Gthresh,printci=0
basis=6-31G*
set,symmetry=1,spin=0,charge=0
NoSym
NoOrient
geometry={
15
C3N3H9
C 0.00000000 0.00000000 0.00000000
C 0.00000000 0.00000000 1.57714178
C 1.53576835 0.00000000 1.93659349
H -0.29533454 0.98265925 -0.39454141
H -0.61767601 -0.77487050 -0.45744907
H -0.49906771 -0.88352753 1.98647928
H -0.51234683 0.88349725 1.96982657
H 1.84048248 0.77502528 2.64208818
H 1.85266621 -0.98265336 2.31401122
N 2.12280587 0.29304730 0.60203082
N 1.43310834 -0.29327232 -0.26762416
N 2.09329672 2.65753802 0.19177134
H 1.13153898 2.99465871 0.21605606
H 2.43957342 2.87565927 -0.74189508
H 2.61404071 3.26030548 0.82794309
}
{Multi
Start,2142.2,Type=natural
occ,25
closed,21
wf,48,1,0
state,2
weight,0,1
CPMCSCF,GRAD,2.1
maxiter,10
natorb
orbital,2143.2
orbprint,10
}
{optg,GAUSSIAN
METHOD,AH
HESSIAN,MODEL
print,opt
}
Put,Molden,6_cas_opt.molden
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