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

[Martin Diefenbach]

Dear Joachim and Grant,

thank you for the details! Am I correct in assuming that the default 
ansatz for df-lccsd(t)-f12 "3*A(Loc,Fix)" is equivalent to 
"3*A(Fix,NoX),singles=0,projf=2", and that for technical reasons the 
former 3*A(Loc,Fix) is unavailable in the unrestricted version?

Suppose I wanted to compute singlet-triplet energy splittings --- would it 
make sense to compare a closed-shell calculation using

{df-hf}
{df-lccsd(t)-f12}

with an open-shell one with

{df-rhf}
{df-luccsd(t)-f12,3*A(Fix,NoX),singles=0,projf=2}

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

On Thu, 11 Feb 2016, Hans-Joachim Werner wrote:

> 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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>