Some Molpro Examples


The following is an example of a Molpro input file which computes a restricted open shell wavefunction for the CH2 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 CH2 

***,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;
---