[molpro-user] sapt_frozen

[Andreas Hesselmann]

Dear Mahesh,

please refer to the last thread 
'Questions about frozen core in SAPT calculation'
opened by Cong Wang where everything is explained.

Best wishes,
Andreas




On Tuesday 23 February 2010 10:38, mahesh kumar wrote:
> Dear molpro users,
>                                 I am wondering
> about frozen core approximation implemented in SAPT calculations. I did
> calculations with frozen core and without frozen core approximation. I got
> same results for both calculations. Here is my input file, my question is
> why frozen core does not change the interaction energy components or is
> their anything wrong in my input.  Thanks in advance..
> gdirect;
> gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8
> symmetry,nosym
> orient,noorient
> geometry={
> Ne,,0.0,0.0,0.0
> Ar,,0.0,0.0,6.5}
> basis={
> set,orbital;
> default,avtz
>  set,jkfit; default,avtz/jkfit
>  set,mp2fit; default,avtz/mp2fit
> set,dflhf;
> default,avtz/jkfit
>  }
> ca=2101.2;
> cb=2102.2
> {df-hf,basis=jkfit,locorb=0}
> edm=energy
> dummy,ar
> {df-hf,basis=jkfit,locorb=0;
> save,$ca}
> ema=energy;
> sapt;monomerA
> dummy,ne
> {df-hf,basis=jkfit,locorb=0;
> save,$cb}
> emb=energy;
> sapt;monomerB
> {sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3
> dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}
> eint_hf=(edm-ema-emb)*1000
> mH
> delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind
> ca=2103.2;
> cb=2104.2 !sapt files;
> eps_homo_pbe0_ar=-0.440936
> !HOMO(Ar)/PBE0 functional
> eps_homo_pbe0_ne=-0.589207
> !HOMO(Ne)/PBE0
> ip_ar=0.5792
> !exp. ionisation potential
> ip_ne=0.7925
> !exp. ionisation potential
> shift_ar=ip_ar+eps_homo_pbe0_ar
> !shift for bulk xc potential (Ar)
> shift_ne=ip_ne+eps_homo_pbe0_ne
> !shift for bulk xc potential (Ne)
> dummy,ar
> {df-ks,pbex,pw91c,lhf;
> dftfac,0.75,1.0,0.25; asymp,shift_ne; save,$ca}
> sapt;monomerA
> dummy,ne
> {df-ks,pbex,pw91c,lhf;
> dftfac,0.75,1.0,0.25; start,atdens; asymp,shift_ar; save,$cb}
> sapt;monomerB
> {sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,frozena=9,frozen=5,fitlev
>el=3,nlexfac=0.0 dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}
> eint_dftsapt=e12tot+delta_hf
> **************************************
> Regards,
> Mahesh
>
>
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-- 
--------------------------------------------------
Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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