[molpro-user] CASPT2 Error
Perry, Jamin W. (MU-Student)
jwp522 at mizzou.edu
Fri May 29 17:44:21 BST 2009
Having a problem with multi passing information to the RS2 procedure. Am I doing this correctly? Suggestions?
Thanks
Jamin
Included the input setup and error message.
INPUT**********************************************************************
memory,150,m
Gprint,orbitals,civector
geomtyp=zmat
geometry={
ang
N1,
N2 N1,1.42815798,
O1 N2,1.27900688,N1 114.95481438,
O2 N2,1.30590223 ,N1 121.06765516,O1 180.00000000
C N1,1.27152217 ,N2 116.17383899,O1 180.00000000
H1 C,1.07308636 ,N1 124.40659738,N2 0.0000000000
H2 C,1.07059413 ,N1 115.84334884,N2 180.00000000
}
basis=vtz
hf;occ,19;close,19
multi;occ,27;close,19;natorb;maxiter,1000
rs2;start,natorb;occ,27;close,19;maxiter,1000
optg;maxit=75
frequencies;thermo,sym=Cs;print,thermo
put,molden,casrs2.molden;
ERROR*********************************************************************************************
1PROGRAM * RS2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
TOO MANY ACTIVE ORBITALS: 22 THIS VERSION ALLOWS 16
ERROR EXIT
CURRENT STACK: CIINP CIPRO MAIN
************************************************************************************************
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