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

[Hans-Joachim Werner]

Dear Grant and Martin,
to the best of my knowledge, this should work correctly, but it is not yet published. The reference
is F. Agapito, Y. Liu and H.-J. Werner, to be published.
Best wishes
Joachim
---
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: +49 711 / 685 64400
Fax: +49 711 / 685 64442
email: werner at theochem.uni-stuttgart.de


> Am 11.02.2016 um 17:52 schrieb Grant Hill <grant.hill at sheffield.ac.uk>:
> 
> 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_______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
> 
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user