From root Sat Oct 19 05:07:39 1996
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Date: Sat, 19 Oct 1996 13:06:59 +0900
From: YAMASITA Koichi <yamasita@qcl.t.u-tokyo.ac.jp>
Message-Id: <199610190406.NAA22016@deneb.qcl.t.u-tokyo.ac.jp>
To: rschink@msfp31.gwdg.de
Subject: HCP input
Status: RO

Dear Reinhard,
Enclosed is the HCP input.
Please enjoy the calculations.
with best regards,
Koichi	

***, MRCI
memory,4,m
geometry={zmat,x;Q;
          C,Q,r2(i)/2;
          H,Q,r1(i),C,ang(i);
          P,Q,r2(i)/2,H,180.-ang(i),C,180.;
          endz}
basis={spdf,C,vtz;c;
       spd,H,vtz;c;
       spdf,P,vtz;c;}
   rCX=[3.6]
   rCP=[3.2]
   theta=[0.]
   i=0
   do ir1=1,#rCX
   do ir2=1,#rCP
   do ith=1,#theta
   i=i+1
   r1(i)=rCX(ir1)
   r2(i)=rCP(ir2)
   ang(i)=theta(ith)
   int;
   hf;occ,9,2;closed,9,2;wf,22,1,0;
   escf(i)=energy
   multi;
   wf,22,1,0;
   natorb,,ci;
   ecas(i)=energy
   ci;wf,22,1,0;
   emrci(i)=energy
   emrcid(i)=energd
   enddo
   enddo
   enddo
   table,r1,r2,theta,escf,ecas,emrci,emrcid
   save,hcp.tab
---