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

[Martin Diefenbach]

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