MOLPRO

55 ORBITAL MERGING 378
55.13 Examples
55.13.1 H 2 F
This example merges the orbitals of H 2 and F
***,example for merge
print,orbitals,basis
rh2=1.4
rhf=300.
basis=vdz
symmetry,x,y
geometry={F}
!use C2v symmetry
text,F
{rhf;wf,9,1,1;occ,3,1,1;orbital,2130.2} !rhf for f-atom
text,H2
symmetry,x,y
geometry={
H1,
H2,H1,rh2}
{hf;orbital,2100.2}
{multi;occ,2;orbital,2101.2}
text,FH2
geometry={F;
H1,F,rhf
H2,H1,rh2,F,180}
!use C2v symmetry
!scf for h2
!mcscf for h2
!linear geometry for F+H2
{merge
orbital,2130.2
!rhf orbitals for F-atom
move,1.1,2.1,1.1 !move orbitals 1.1, 2.1
move,3.1,0.4,4.1; !move all remaining, starting at 4.1
orbital,2100.2
!hf orbitals for H2
move,1.1,0.4
!move these to free positions
save,2131.2}
!save merged orbitals
{rhf;occ,4,1,1;start,2131.2
orbital,2132.2}
!rhf for F+H2
{merge
orbital,2130.2
!rhf orbitals for F-atom
move,1.1,2.1,1.1 !move orbitals 1.1, 2.1
move,3.1,3.1,4.1; !move orbital 3.1 to 4.1
move,4.1,0.4,6.1 !move all remaining, starting at 6.1
orbital,2101.2
!mcscf orbitals for H2
move,1.1,0.4
!move these to free positions
save,2141.2}
!save merged orbitals
{multi;occ,5,1,1;start,2141.2}
!casscf for F+H2 using valence space
http://www.molpro.net/info/current/examples/h2f_merge.com
55.13.2 NO
This example merges the SCF orbitals of N and O to get a full valence space for NO. In the
simplest case the atomic calculations are performed in the individual separate basis sets, but
using the same symmetry (C 2v ) as the molecular calculation.