[molpro-user] unrestricted DF-LUCCSD(T)-F12

[Grant Hill]

Dear Martin,

I’ve been able to run DF-LUCCSD(T)-F12 calculations using:

explicit,ansatz=3*A(Fix,NoX)

However, I have no idea how “safe” this choice of F12 Ansatz is.

Best wishes,
Grant


> On 11 Feb 2016, at 13:50, Martin Diefenbach <diefenbach at chemie.uni-frankfurt.de> wrote:
> 
> Dear all,
> 
> is the unrestricted DF-LUCCSD(T)-F12 variant implemented in the new 2015 version of Molpro already? Using the current 2015.1.2 binary release, the "df-luccsd(t)-f12" keyword is parsed without complaint/without the "unknown directive" message.
> 
> However, a simple open-shell calculation such as:
> 
> ***,df-luccsd(t)-f12
> memory,500,m
> basis={default=vdz-f12}
> nosym;
> noorient;
> ang
> geometry={
> O
> O  1  r1
> }
> r1=1.21
> 
> {df-rhf
> occ,   9
> closed,7
> wf,16,1,2
> }
> {df-luccsd(t)-f12}
> ---
> 
> aborts with the following message right after convergence of the RHF-SCF deck
> 
> Input parameters for LOCAL:
> LOCAL  =   -1.000000
> THRLOC =   -1.000000
> Local=1 not possible for ansatz 3*A(LOC,FIX)
> ? Error
> ? Illegal option
> ? The problem occurs in check_ansatz
> GLOBAL ERROR fehler on processor   0
> 
> Can anyone reproduce this or point towards what I am missing here?
> 
> Best regards,
> Martin
> -- 
> Dr. Martin Diefenbach
> Institut für Anorganische und Analytische Chemie
> der Johann Wolfgang Goethe-Universität Frankfurt
> Max-von-Laue-Straße 7, D-60438 Frankfurt am Main
> Campus Riedberg, N160/207, Tel: +49-69-798-29445
> E-Mail: diefenbach at chemie.uni-frankfurt.de_______________________________________________
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