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

Michael Banck michael.banck at ch.tum.de
Sat Oct 25 12:31:08 BST 2014

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:


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


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