[molpro-user] Too many active orbitals in MRCISD calculations.

[Michael Banck]

On Sun, Oct 05, 2014 at 12:25:58PM +0200, Dawid das wrote:
> I have manages to run my calculations using mrcic program, but it turns out
> that I cannot do MRCISD using mrcic for many states, only single-state
> calculations are available.
> So now, is it possible to do the following:
> 1) Calculate MRCISD energies for state 1, 2, 3 etc. and save files with
> wavefunctions of these states
> 2) Get the excitation energies as differences between energies of
> abovementioned states
> 3) Using saved wavefunctions and excitation energies calculate the
> transition moments between states 1-2, 1-3, etc. using mrcic program?
> 
> If so, can anyone explain how to save those wavefunctions and how to call
> them later on to calculate transition moments using mrcic?

Maybe look at how the DDR procedure evaluated non-adiabatic coupling via
finite differences and transition moments between states:

http://www.molpro.net/info/2012.1/doc/manual/node516.html
http://www.molpro.net/info/2012.1/examples/lif_nacme.com

You might be able to adopt that example to your needs, if I got you
right.


Michael