### Some Molpro Examples

The following is an example of a Molpro input file
which computes a restricted open shell wavefunction
for the CH_{2} molecule.

***,methylene in 631g* basis
memory,4,m
print,orbitals,civector
basis=6-31g**
geomtyp=xyz
geometry={
3
ch2
c,0.0,0.0,0.0
h,0.0,0.966748,0.463168
h,0.0,-0.966748,0.463168
}
int,
pri,0;
rhf
wf,8,2,2;
occ,3,1,1,0;
closed,2,0,1,0;
optg;
freqscf;
pop;
individual;
---

The Unrestricted Hartree-Fock calculation for CH_{2}

***,methylene in 631g* basis
memory,4,m
gprint,orbitals,civector
basis=6-31g**
geomtyp=xyz
geometry={
3
ch2
c,0.0,0.0,0.0
h,0.0,0.966748,0.463168
h,0.0,-0.966748,0.463168
}
int,
pri,0;
uhf
wf,8,2,2;
occ,3,1,1,0;
closed,2,0,1,0;
optg;
frequencies;
pop;
individual;
---

The CISD wavefunction

***,methylene in 631g** basis
memory,4,m
print,orbitals,civector
basis=6-31g**
geomtyp=xyz
geometry={
3
ch2
c,0.0,0.0,0.0
h,0.0,0.966748,0.463168
h,0.0,-0.966748,0.463168
}
int,
pri,0;
rhf
wf,8,2,2;
occ,3,1,1,0;
closed,2,0,1,0;
pop;
individual;
ci
dm,3150.2;
core,1,0,0,0;
natorb;
pop;
individual;
density,3150.2;
---