[molpro-user] RHF Doesn't converge

Aulia Sukma Hutama hutamaaulia at gmail.com
Mon May 11 11:25:48 BST 2015

Dear Grant,

> The answer to your question depends on what type of multi calculation you
> would like to run. Do you wish to run a full valence CAS to attempt to
> identify the lowest state, or do you want a single CSF to ‘mimic’ a HF
> calculation?

>From this suggestion (I can't find Kirk's post):


Probably what I need is a single CSF. What do you think?

One way of determining the active space (via occ and closed cards) is to
> use the output from one of your failed calculations - you should see a
> section such as:
>  NUMBER OF CORE ORBITALS:          25   (  15A'  +  10A"  )
>  NUMBER OF VALENCE ORBITALS:      112   (  61A'  +  51A”  )
> Which should inform you that a full valence active space would have
> occ,76,61 and closed 15,10. This is obviously a huge active space and
> probably not what you want.

Thanks, it is rather clear now.

> However, are you sure that you want the wave function symmetry to be 1
> (i.e., A’)? I haven’t given it much thought, but it’s possible that this
> system is A”.
> I performed calculation with same structure and basis set using Gaussian,
it identifies the state as A', so I use same state as input for molpro. Can
it be different? Your help is much appreciated.

Best regards,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150511/2d83b6f0/attachment.html>

More information about the Molpro-user mailing list