Molpro Frequencies with rohf
Anthony P. Scott
Anthony.Scott at anu.edu.au
Thu Jun 21 05:51:01 BST 2001
Fellow Molpro users,
A person in our research group is looking at the methane-H-methyl
The TS for H transfer is D3d and she has determined the optimized
geometry and vibrational frequencies with gaussian98 at rohf/6-31g(d).
In preparation for a CCSD(T) calculation she has attempted to
reproduce the rohf geometry and frequencies with molpro (2000.6).
She is able to confirm the optimized geometry found with molpro is
the same as found with G98 (same energy to 5 decimal places etc etc -
even though the molpro calculation has the symmetry reduced to c2h)
but the frequencies are rubbish.
We have tried a WF card as well as an OCC card and are using INT,,cart.
We have reduced the d3d to c2h symmetry.
Does any one have any suggestions or pointers on how to achieve this
Here is the input deck we have used for the rohf optimization and
***,TS for hydrogen abstraction from methane by methyl radical
H 1 ch
X 2 2.0 1 90.
Thanks in advance,
Dr. Anthony P. Scott,
Computational Quantum Chemistry Group, Office Ph.: 61-2-6125-3573
Research School of Chemistry, Dept. Ph.: 61-2-6125-3637
Australian National University, Fax: 61-2-6125-0750
Canberra, ACT 0200, E-mail: Anthony.Scott at anu.edu.au
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