spin-orbit

xietingx xietingx at ms.dicp.ac.cn
Fri Aug 31 09:14:33 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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