[molpro-user] ?CORE ORBITAL RECORD 2140.2 CORRESPONDS TO DIFFERENT GEOMETRY

der Anbeter des Geistes 945129408 at qq.com
Wed Dec 6 04:40:11 CET 2017


Dear Molpro's users
 I run a optimization by RS2, I read the initial guess from previous CASSCF calculation. However, the program terminated before the CASSCF calculation.
 This is my input
  ***,2MoC-4M1-HF1-awqz1,CCSD(T) reading guess from 2MoC-4M1-HF1-atz1.wfu
 memory,500,m
 file,2,pro2a-rs2-opt.wfu,old
 
 gprint,basis,civector;
 gthresh,printci=0.05;
 
 geometry={
  Pr;
  O1,Pr,R1;
  O2,Pr,R1,O1,A1;
  }
 
  R1=1.969 ANG
  A1=138.7 DEGRE
 
  basis={} (Basis Set is omitted)
  
 {multi;
 start,2140.2;
 maxit,40;
 occ,13,6,9,3;
 closed,10,4,7,2;
 frozen,5,2,3,1;
 wf,48,1,2;
 state,4;
 wf,48,2,2;
 state,2;
 wf,48,3,2;
 state,2;
 wf,48,4,2;
 state,2;
 CANONICAL,2141.2;
 orbprint,10;
 }
 
  {rs2,ipea=0.25,shift=0.25;
  occ,13,6,9,3;
  closed,10,4,7,2;
  core,5,2,3,1;
  wf,48,4,2;
  state,1;
  }
 
 {optg,numerical,displace=zmat}
  
 The output is 
 Number of frozen core orbitals:   11 (   5   2   3   1 )
 Number of closed-shell orbitals:  12 (   5   2   4   1 )
 Number of active  orbitals:        8 (   3   2   2   1 )
 Number of external orbitals:     175 (  62  37  48  28 )
  State symmetry 1
  Number of electrons:     2    Spin symmetry=Triplet   Space symmetry=1
 Number of states:        4
 Number of CSFs:          5   (5 determinants, 28 intermediate states)
  State symmetry 2
  Number of electrons:     2    Spin symmetry=Triplet   Space symmetry=2
 Number of states:        2
 Number of CSFs:          8   (8 determinants, 28 intermediate states)
  State symmetry 3
  Number of electrons:     2    Spin symmetry=Triplet   Space symmetry=3
 Number of states:        2
 Number of CSFs:          8   (8 determinants, 28 intermediate states)
  State symmetry 4
  Number of electrons:     2    Spin symmetry=Triplet   Space symmetry=4
 Number of states:        2
 Number of CSFs:          7   (7 determinants, 28 intermediate states)
  ?CORE ORBITAL RECORD  2140.2 CORRESPONDS TO DIFFERENT GEOMETRY
  
 How can I resolve this problem?
 Thanks a lot
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