[molpro-user] sapt_frozen

[mahesh kumar]

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,fitlevel=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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