[molpro-user] Too many active orbitals in MRCISD calculations.
addiw7 at googlemail.com
Sun Oct 5 11:27:57 BST 2014
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
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?
The problem is that for mrcic I must not use "state" card.
Thank you for any suggestions,
2014-10-04 21:36 GMT+02:00 Dawid das <addiw7 at googlemail.com>:
> Dear molpro experts,
> I have already written here about this problem but I did not get a clear
> answer and I'd like to tackle it again. I want to perform MRCISD
> single-point calculations and I get error saying that I have too many
> active orbitals. I've already been informed by you why it is so and I
> understand it but according to what Evgeniy Gromov wrote on 10th March this
> problem was removed:
> "Actually, I heard that the 32 limit had been removed in the latest
> version of molpro. So, it's strange you hammered into that problem."
> I use molpro2012.1.12 version. Is there more recent one?
> Is it possible to overcome this issue or should I forget about using
> molpro to do my calculations as I wish?
> Best wishes,
> Dawid Grabarek
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