[molpro-user] MRCISD+Q calculations

Dawid das addiw7 at googlemail.com
Mon Feb 10 13:57:59 GMT 2014

Dear molpro users,

I want to do MRCISD+Q excitation energy, oscillator strengths and dipole
moments calculations. Let's say that I want to do it for S0--->S1 and
S0---->S2 transitions. Now, I struggle with couple of things. Firstly, how
do I specify that I want to have only single and double excitations in
10x10 space (that means 10 electrons in 10 orbitals- 5 doubly occupied and
5 virtual)?
Secondly, I can't find how to calculate oscillator strengths and do the
Davidson correction (Q).
At last, I am not sure if my input (attached) will correctly calculate the
dipole moments in all states.

I also want all of my core orbitals to be frozen. I did not specify it
because it is default, right?

I have read this example:

If I understand it correctly, the user specifies two wavefunctions between
which the transition moment is calculated. But I do not really understand
how to read it. But I want to calculate this transition between states
which will be calculated.

I hope you will understand where my problem lies :).

Thank you for any advice.
Best wishes,
Dawid Grabarek
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140210/8ca6c0e8/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9-methyl_molpro.inp
Type: chemical/x-gamess-input
Size: 884 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140210/8ca6c0e8/attachment.bin>

More information about the Molpro-user mailing list