MOLPRO

11 BASIS INPUT 69
10.7.2 Example: interaction energy of OH-Ar
***,OH(2Sig+)-Ar linear
memory,2,m
geometry={q1;
o,q1,ro;h,q1,rh,o,180;
ar,q1,rar,o,theta,h,0}
roh=1.8
rar=7.5
theta=0
ro=roh*16/17
rh=roh*1/17
basis=avdz
text,calculation for complex
{rhf;occ,8,3,3;wf,27,1,1}
rccsd(t)
e_ohar=energy
text,cp calculation for OH
dummy,ar
{rhf;occ,3,1,1;wf,9,1,1}
rccsd(t)
e_oh=energy
text,cp calculation for Ar
dummy,o,h
hf
ccsd(t)
e_ar=energy
!dummy center in center of mass
!geometry of OH
!geometry of Ar
!OH bond-length
!distance of Ar from center of mass
!angle OH-Ar
!distance of O from center of mass
!distance of H from center of mass
!basis set
!RHF for total system
!CCSD(T) for total system
!save energy in variable e_ohar
!make Ar a dummy center
!RHF for OH
!CCSD(T) for OH
!save energy in variable e_oh
!make OH dummy
!scf for Ar
!CCSD(T) for Ar
!save energy in variable e_ar
text,separate calculation for OH
geometry={O;H,O,roh}
!geometry for OH alone
{rhf;occ,3,1,1;wf,9,1,1} !RHF for OH
rccsd(t)
!CCSD(T) for OH
e_oh_inf=energy
!save energy in variable e_oh_inf
text,separate calculation for Ar
geometry={AR}
!geometry for OH alone
hf
!scf for Ar
ccsd(t)
!CCSD(T) for Ar
e_ar_inf=energy
!save energy in variable e_ar_inf
de=(e_ohar-e_oh_inf-e_ar_inf)*tocm
de_cp=(e_ohar-e_oh-e_ar)*tocm
bsse_oh=(e_oh-e_oh_inf)*tocm
bsse_ar=(e_ar-e_ar_inf)*tocm
bsse_tot=bsse_oh+bsse_ar
!compute uncorrected interaction energy
!compute counter-poise corrected interaction energy
!BSSE for OH
!BSSE for Ar
!total BSSE
http://www.molpro.net/info/current/examples/ohar_bsse.com
For performing counterpoise corrected geometry optimizations see section 42.4.7.
11 BASIS INPUT
11.1 Overview: sets and the basis library
Basis functions are used in Molpro not just for representing orbitals, but also for providing auxiliary
sets for density fitting (see 15) and for simplifying integrals through approximate identity