[molpro-user] MRCISD+Q calculations

Dawid das addiw7 at googlemail.com
Tue Feb 11 17:32:26 GMT 2014


Nobody can really help me with this?

2014-02-10 14:57 GMT+01:00 Dawid das <addiw7 at googlemail.com>:

> 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:
> http://www.molpro.net/info/2012.1/examples/h2op_mrci_trans.com
> 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
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