[molpro-user] closed directive ignored in optg

[Jacky LIEVIN]

Dear all,

the input below was running fine with molpro2006, but it doesn't work anymore when using 2009 or 2010 versions.
It evaluates the core correlation energy contribution from a CVnZ basis set and add it to the corresponding V(n-1)Z energy. It optimizes the geometry using the corrected energy as variable in optg

***, geometry optimization
geometry={
O
H 1 r
H 1 r 2 theta}

r=1.8
theta=104

proc func
basis=vdz
{hf;
wf,10,1,0}
{multi;
closed,1,0,0,0;occ,3,1,2;
wf,10,1,0}
enerd=energy
basis=cvtz
{hf
wf,10,1,0}
{multi;
closed,1,0,0,0;occ,3,1,2;
wf,10,1,0}
enert=energy
{multi;
closed,0,0,0,0;occ,3,1,2;
wf,10,1,0}
enert2=energy
enertot=enerd+enert-enert2
endproc

optg,numerical,variable=enertot,proc=func       
---

The problem encountered with the recent versions is that the closed directives are ignored, except in the starting run of the procedure. All multi calculations are performed with closed,0,0,0,0. 
It seems to come from orbital guess 2142.2 used throughout, which corresponds to a closed,0,0,0,0 calculation in the starting run.
I've tried to use "start/orbital" directives to force multi to use the right starting orbitals, but these directives are also ignored. Again it works fine with molpro2006

***, geometry optimization
geometry={
O
H 1 r
H 1 r 2 theta}

r=1.8
theta=104

proc func
basis=vdz
{hf;save,2100.2
wf,10,1,0}
{multi;
start,2100.2;orbital,2140.2
closed,1,0,0,0;occ,3,1,2;
wf,10,1,0}
enerd=energy
basis=cvtz
{hf;save,2101.2
wf,10,1,0}
{multi;
start,2101.2;orbital,2141.2
closed,1,0,0,0;occ,3,1,2;
wf,10,1,0}
enert=energy
{multi;
start,2101.2;orbital,2142.2
closed,0,0,0,0;occ,3,1,2;
wf,10,1,0}
enert2=energy
enertot=enerd+enert-enert2
endproc

optg,numerical,variable=enertot,proc=func       
---


Any suggestions are welcomed

Jacky

_____________________________________
Prof. Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
Tel: +32-2-650 4089
Fax: +32-2-650 4232
_____________________________________