[molpro-user] RHF Doesn't converge
Aulia Sukma Hutama
hutamaaulia at gmail.com
Mon May 11 11:25:48 BST 2015
> 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
>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.
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