From root Sat Oct 19 05:07:39 1996 Received: from deneb.qcl.t.u-tokyo.ac.jp by msfp31.gwdg.de (AIX 3.2/UCB 5.64/4.03a) id AA15149; Sat, 19 Oct 1996 05:07:34 +0100 Received: (from yamasita@localhost) by deneb.qcl.t.u-tokyo.ac.jp (8.6.13+2.4W3/3.4W4-960915) id NAA22016; Sat, 19 Oct 1996 13:06:59 +0900 Date: Sat, 19 Oct 1996 13:06:59 +0900 From: YAMASITA Koichi 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 ---