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

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Thu Feb 11 22:16:38 CET 2016


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
> 
> 
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