[molpro-user] SA-CASSCF optimisation with ALASKA

[benjamin gonon]

Hey,

I indeed miss the point you mention in the documentation concerning ALASKA and state averaged MCSCF. I will so run my gradient calculation using rs2 code and try CADPAC gradient on a segmented basis to monitor the difference. 

 Thank you very much your advices.

Best Regards

Benjamin

> Date: Fri, 6 Jun 2014 21:30:31 +0200
> From: michael.banck at ch.tum.de
> To: molpro-user at molpro.net
> Subject: Re: [molpro-user] SA-CASSCF optimisation with ALASKA
> 
> Hi,
> 
> On Fri, Jun 06, 2014 at 03:04:46PM +0200, benjamin gonon wrote:
> > I'm actually encountering a problem in performing optimization with
> > state specific gradient including cpmcscf. If i well understand Molpro
> > Manual, this need to include a CPMCSCF card in MCSCF group and use
> > ALASKA gradient code (supposed to be the default) I think i did this
> > well:
> 
> [...]
>  
> The 2012.1 manual says this in section 44.1: "The CADPAC gradient
> program [...] works for [...] (state averaged) MCSCF" and further: "The
> ALASKA gradient program [...] allows the calculation of gradients of
> generally contracted basis functions for [...] MCSCF.[...] Gradients for
> state averaged MCSCF wave functions can be evaluated using the RS2
> gradient program".
> 
> So ALASKA does *not* work for state-averaged MCSCF wave functions via
> the MULTI program.
> 
> > Unfortunately this doesn't seem to work and get me this too relevant
> > error lines in output:
> > VARIABLE ALASKA UNDEFINED, ASSUMING 0
> >  GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
> 
> As mentioned above, CADPAC does not allow basis contraction.
> 
> > I know the same gradient can be computed using the rs2 program and
> > that's probably what i will do in the end. But i would prefer to use
> > this straight method than use rs2 code, as i will need to compute
> > non-adiabatic coupling and optimize conical intersection.
> 
> What I have done in the past when RS2 was not an option was to use the
> respective uncontracted basis set, by specifying the basis via the
> primitive set definition (see section 11.8 in the 2012.1 manual).
> 
> I believe in your case it would look like this:
> 
> basis={
> sp,h,vdz
> spd,c,vtz
> spd,o,vtz}
> 
> Using this as basis, the CADPAC gradient is getting evaluated.
> 
> Be aware that (i) I am not really sure this is a sound approach, (ii)
> the calculation will take longer and (iii) the energies will differ
> slightly.
> 
> 
> Best regards,
> 
> Michael
> 
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