# [molpro-user] how to set occupied orbitals

Ling Tong yuna at mail.ustc.edu.cn
Thu May 12 01:48:43 BST 2005

```Hello, eberyone! I am a green user of Molpro and there is a question to ask you.
Thank you for help.

Now I am doing some calculation of (H2)CrH2 and (H2)2CrH2. In some reference, G98
DFT/B3LYP was used with basis set SDD for Cr and 6-311++g(d,p) for H and the
state
is 5A1 for both of them. I have done the same calculation with G03 and Molpro.
The
result of G03 is the same with the reference, while that of Molpro is quite
different. I guess it is due to the difference of state. Then I set symmetry=1
and
spin=4 in molpro input file, but the result is not satisfying either.

The result of G03:
Alpha Orbitals:
Occupied  (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1)
(B2)
Beta  Orbitals:
Occupied  (A1) (B2) (A1) (B1) (A1) (A1) (B2)
E+ZPE=-89.277687 R(CrH1)=1.709 R(CrH3)=1.924 R(H3H4)=0.779 A(H1CrH2)=176.5

The result of Molpro( set symmetry and spin)
Final alpha occupancy:   6   1   3   1
Final beta  occupancy:   4   1   1   1
State:1.1 S=2.0 E+ZPE=-89.06379542
R(CrH1)=1.711 R(H3H4)=0.744 A(H1CrH2)=179.92

The result of Molpro ( not set symmetry and spin)
Final occupancy:   4   2   3   0
State:1.1 S=0.0 E+ZPE=-89.09165849
R(CrH1)=1.6766 R(CrH3)=1.661 R(H3H4)=0.8638 A(H1CrH2)=168.63

My molpro input file:
***,CrH4
geomtyp=xyz
geometry={
5
This is a geometry input for CrH4 with an XYZ file
Cr 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 1.7082029070 0.0521903190
H 0.0000000000 -1.7082029070 0.0521903190
H 0.0000000000 0.3895000000 -1.8841618160
H 0.0000000000 -0.3895000000 -1.8841618160
}
basis={
ecp,cr,ECP10MDF;
spd,cr,ECP10MDF;c;
spd,h,6-311++G(d,p);c;
}
functional=b3lyp
set,symmetry=1,spin=4
rundft
optdft
freqdft

Then how to set the same G03 result of Alpha and Beta occupied orbitals for
molpro
input file? What is my error and how to solve it?

Thank you very much!!

```