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***,TiC molecule
***,TiC molecule
***,TiC molecule
memory,5000,m
rTiC=[1.3,1.31,1.33,1.35,1.402,1.443,1.475,1.503,1.542,1.583,1.615,1.641,1.673,1.702,1.712,1.723,1.732,1.738,1.743,1.748,1.752,1.756,1.760,1.763,1.766,1.770,1.775,1.780,1.785,1.790,1.795,1.801,1.806,1.812,1.818,1.826,1.842,1.863,1.885,1.902,2.003,2.201,2.405,2.906,3.432,3.823,4.512,5.123,5.745,6.324,7.0]
ang
geometry={
Ti
C, Ti, r
}
do i=1,#rTiC
r=rTiC(i)
if(i.eq.1) then
hf
end if
{casscf;frozen,6,2,2,0;occ,12,5,5,1;
wf,28,1,2;
wf,28,2,2;wf,28,3,2;
maxit,500,500;
}
e1(i)=energy(1)
dip1(i)=dmz(1)
e2(i)=energy(2)
dip2(i)=dmz(2)
e3(i)=energy(3)
dip3(i)=dmz(3)
{mrci;core,6,2,2,0;occ,12,5,5,1;wf,28,3,2;save,2351.2;maxiter,500,500;orbital,ignore_error;}
e1(i)=energy(1)
ed1(i)=energd(1)
dip1(i)=dmz(1)
{mrci;core,6,2,2,0;occ,12,5,5,1;wf,28,1,2;save,2352.2;maxiter,500,500;orbital,ignore_error;}
e2(i)=energy(1)
ed2(i)=energd(1)
dip2(i)=dmz(1)
{ci;trans,2351.2,2352.2,dm;}
t1dipx(i)=trdmx;
t1dipy(i)=trdmy;
t1dipz(i)=trdmz;
table,rTiC,e1,dip1,e2,dip2,e3,dip3
table,rTiC,e1,ed1,dip1,e2,ed2,dip2,t1dipx,t1dipy,t1dipz
end do
基组跟着文献走的:ANO(Ti)/cc-pVQZ(C) 活性空间是3d4s4p(Ti)/2s2p(C) 第一个点能正常计算,到第二个点就报错:?CORE ORBITAL RECORD 2140.2 CORRESPONDS TO DIFFERENT GEOMETRY
后面参考MOLPRO使用手册:如果指定了NOCHECK,就会跳过一些寻找正确轨道的一致性检查,并且忽略“ORBITALS CORRESPOND TO DIFFERENT GEOMETRY”一类的错误信息。在CASSCF、MRCI中添加了:orbital,nocheck; 任然是一样的错误
再次修改了轨道:{casscf;frozen,4,1,1,0;closed,6,2,2,0;occ,12,4,4,1; 设置了闭壳层,还是报同样的错误
跪求各位大神指点啊!!! |