[molpro-user] Extended Multi-State CASPT2

[Alan Chien]

Dear Molpro Community,

I was wondering if there was something wrong with my following input for an
extended multi-state CASPT2 calculation. My input is not recognizing the
CLOSED card, and so is throwing the error "TOO MANY ACTIVE ORBITALS: 48
THIS VERSION ALLOWS 32." An old thread mentions that I should use RS2C -
http://www.molpro.net/pipermail/molpro-user/2006-April/001759.html - which
should recognize closed orbitals.

But it's a rather old thread, and I want XMS-CASPT2 which isn't implemented
for RSC2, and so I thought it worth mentioning to see if they had updated
the RS2 code and perhaps my input was just off. The manual makes no mention
of RS2 being unable to recognize the CLOSED card. I also tried the same
input with FROZEN and that threw the same error.

Any input welcome,
Alan Chien


***,title
memory,400,m
symmetry
geometry={
 S          1.9692714536        0.9837700026        0.0000000000
 C          0.6745300892       -0.1941173367        0.0000000000
 C          1.1941024748       -1.4906632561        0.0000000000
 C          2.5920412491       -1.5265017306        0.0000000000
 C          3.1677860531       -0.2809638443        0.0000000000
 C         -0.6745300892        0.1941173367        0.0000000000
 C         -1.1941024748        1.4906632561        0.0000000000
 C         -2.5920412491        1.5265017306        0.0000000000
 C         -3.1677860531        0.2809638443        0.0000000000
 S         -1.9692714536       -0.9837700026        0.0000000000
 C         -4.5811338904       -0.0064991780        0.0000000000
 C         -5.5229897499        1.0602944736        0.0000000000
 N         -6.2538051640        1.9321608642        0.0000000000
 C          4.5811338904        0.0064991780        0.0000000000
 C          5.5229897499       -1.0602944736        0.0000000000
 N          6.2538051640       -1.9321608642        0.0000000000
 C          5.0766433381        1.3388671764        0.0000000000
 N          5.4513787354        2.4133206959        0.0000000000
 C         -5.0766433381       -1.3388671764        0.0000000000
 N         -5.4513787354       -2.4133206959        0.0000000000
 H         -3.1636666579        2.4343293653        0.0000000000
 H         -0.5803308458        2.3697711304        0.0000000000
 H          0.5803308458       -2.3697711304        0.0000000000
 H          3.1636666579       -2.4343293653        0.0000000000
}

basis=6-31G*
hf
{casscf;
closed,31,6,30,5 !core orbs, total 72
occ,31,8,30,7     !active orbs, total 76
wf,148,1,0;state,2
wf,148,3,0
pspace,100.0
}

{rs2,xms=1,mix=2;
state,2,2,3
}
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