[molpro-user] Restrict keyword for pair excitation

[Peter Knowles]

If I understand what you want to do as eliminating just the configurations that
are singly excited with respect to Hartree-Fock, then the following should do:

restrict,-1,-1,2.1,1.5;
restrict,-1,-1,3.1,2.5;

If you also want to get rid of the configuration with all four orbitals singly
occupied, then

restrict,-1,-1,2.1
restrict,-1,-1,3.1
restrict,-1,-1,1.5
restrict,-1,-1,2.5

Peter

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email: KnowlesPJ at Cardiff.ac.uk Web:
http://www.cf.ac.uk/chemy/staff/knowles.html

>>> Panida Surawatanawong <paninid at gmail.com> 27/09/2005 19:43:36 >>>
Dear Molpro users,

Recently, I have some problems with calculation MCSCF by adding keyword
RESTRICT. I tried to do PEMCSCF for BeH2. From the manual, I think if I put
keyword: restrict,-1,-1,orb1,orb2,.... The program should omit singly
excited configurations in that orbital. After I calculated it, I got the
same energy as the one without restrict keyword. The result energies should
be different, isn't it? Did I do anything wrong? My input is following.

***,BeH2PE
file,2,beh2pe.wfu
geometry={
Be;
H1,Be,r1;
H2,Be,r1,H1,theta;
}
r1=2.52955373
theta=180.00
basis=vdz

hf;
config;
wf,6,1,0;
orbprint,nvirt=3

multi;
occ,3,0,0,0,2,0,0,0;
core,1,0,0,0,0,0,0,0;
wf,6,1,0;
restrict,-1,-1,2.1,1.5,3.1,2.5;
print,ref

Best Regards,
Panida S.