spin-orbit
xietingx
xietingx at ms.dicp.ac.cn
Fri Aug 31 12:15:29 BST 2001
Dear Molpro Users,
I am trying to calculate the spin orbit interaction and make a
test. I guess I am making some mistakes, but I do not known how to
correct it,
so I will appreciate any help.
thanks very much
Best regard to all.
Here is my input ;
***,clH2
punch,clh2so.pun;
gprint,orbitals=1
basis={spd,cl,vdz;sp,h,vdz}
geometry={z;angstrom;
cl1
h1,cl1,1.5
h2,cl1,1.4,h1,160.0}
hf;
occ,8,2;wf,19,1,1;
multi;
wf,19,1,1;state,3;wf,19,2,1;
ci;wf,19,1,1;save,3011.1;state,3
noexc
ci;wf,19,2,1;save,3021.1;
noexc
lsint
ci;hlsmat,ls,3011.1,3021.1
print,hls=2
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