[molpro-user] UCCSD(T) numerical gradient failing in rhfpro

[Terry Frankcombe]

Try using multi with appropriate occ/closed for a single config.


On Wed, January 23, 2013 10:50 am, Matt Addicoat wrote:
> Dear Molpro-users,
>
> I have used the following procedure to successfully optimise the 2a'
> state of AuC2:
>
> foo={
> {rhf,maxdis=10,iptyp='KAIN',maxit=500,nitord=5; shift,-1.0,-0.5}
> uccsd(t),maxit=60}
> optg,proc=foo;
>
> The reason I'm getting a bit cavalier with my scf options is that one of
> the energy calculations keeps failing (no convergence) in rhfpro. I
> can't see any obvious oscillatory behaviour and neighbouring points
> converge to what I expect.
>
> I'm now trying to do a relaxed scan of the Au-C-C angle and for some
> points, even the above options fail. I tried the following procedure,
> which works as a single point calculation, but it fails at the same
> gradient task and inspection of the logfile tells me that my
> save/orbital directives aren't being respected.
>
> foo={
> {rks,b-lyp;save,2100.2}
> {rhf;nitord=1; orbital,2100.2}
> uccsd(t),maxit=40}
> optg,proc=foo;
>
> Can anyone advise me on a more robust way to complete this optimisation?
>
> Cheers,
> Matt
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>