[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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