[molpro-user] Error in CASSCF optimization

[Ulises Miranda]

Dear Molpro users,

I am trying to optimize the interatomic distance in the scandium dimer
under D2h symmetry restrictions. I get an error concerning one missing
record for CASSCF optimizations. I have read and checked the manual but my
input is written according to the manual; I put the input below. I will
appreciate any help on this.

Ulises Miranda
Universidade de Coimbra

Input:

symmetry,x,y,z
geometry={
Sc1
Sc2 Sc1 r(n)
endz
}
!
basis=vqz
!
r=[5.5] bohr
!
{casscf
config,csf
occ,9,4,4,1,9,4,4,1;
closed,5,2,2,,5,2,2,;
start,2140.2;
orbital,2140.2;
wf,42,1,0;
natorb,2140.2,ci,print=5
state,3;
lquant,0,0,0;
expec2,lzz}
ecas_a=energy(1)
ecas_b=energy(2)
ecas_c=energy(3)
!
{casscf;
confi
occ,9,4,4,1,9,4,4,1;
closed,5,2,2,,5,2,2,;
start,2140.2;
orbital,2140.2
wf,42,1,0;
natorb,2140.2,ci,print=5
lquant,0;
expec2,lzz}
ecas_2=energy(1)
pop;density,2140.2,state=1.1;individual;
!
optg
!
{mrci;maxiter,955,9000;
occ,9,4,4,1,9,4,4,1;
core,5,2,2,,5,2,2,;
wf,42,1,0;orbital,2140.2;}

e_mrci=energy(1)
e_mrci_d=energd(1)
!
enddo
table r,ecas_a,ecas_b,ecas_c,ecas_2,e_mrci,e_mrci_d
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