[molpro-user] how to set occupied orbitals
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
is 5A1 for both of them. I have done the same calculation with G03 and Molpro.
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
spin=4 in molpro input file, but the result is not satisfying either.
The result of G03:
Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1)
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:
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
Then how to set the same G03 result of Alpha and Beta occupied orbitals for
input file? What is my error and how to solve it?
Thank you very much!!
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