[molpro-user] SAPT in monomer basis

[Tatiana Korona]

I attach a sample script allowing to calculate electrostatic and induction 
components in the monomer-centered basis sets.

Tatiana

On Sat, 26 Oct 2013, Attila Bende wrote:

> Dear Molpro users,
>
> Can I run the monomer calculations in their monomer basis set in the SAPT
> module of Molpro?
> I tried it, but I got an error:
>
> Transform atomic integrals
> ==========================
> ?ERROR IN GET_INFO: RECORD    2101.2 CONTAINS WRONG BASIS DIMENSION:
> 117    0    0    0    0    0    0    0
>
> GLOBAL ERROR fehler on processor   0
>
> Thanks in advance
> Attila
>
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher I
>
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
> Str. Donath nr.65-103, C.P.700
> Cluj-Napoca, R-400293, Romania
> Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
> e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
> Web: http://www.itim-cj.ro/~bende/index.html
>         http://www.researcherid.com/rid/A-6539-2008
> ***********************************************************************
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)
-------------- next part --------------
***,SAPT(HF): electrostatics,induction,first-order exchange, exchange-induction,
memory,40,m


! Do not change these two records:
scf_a=2001.2                                       ! SCF for A
scf_b=3001.2                                       ! SCF for B

ileden=1                                           ! number of ground-state density matrices
iledenp=1                                          ! number of perturbed density matrices

nosym
gparam,ibank=1
gthresh,twoint=1.e-20
maccu=17                                           ! SCF accuracy

symmetry,nosym
orient,noorient
geometry={
Li1
He1,Li1,5.0
}

core,0

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! This part is a dirty trick to get the nuclear-nuclear part of intermolecular repulsion
!
! Nuclear repulsion for dimer
charge=+1
basis=sto-3g
hf;maxit,0                                          ! calling HF is necessary, otherwise enuc is not filled
enucab=enuc

charge=0
dummy,Li1
hf;accu,maccu;save,scf_a-10
enuca=enuc

charge=1
dummy,He1
hf;accu,maccu;save,scf_b-10
enucb=enuc
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

! fill variables (ccsapt=3 option), ccsd is only used to enter sapt program
{ccsd,check=0
orbital,ignore_error=1;maxit,2
cprop,ccsapt=3}

gprint,basis

! basis for monomer A
basis={
default,vdz(/)
default,He1=def2-tzvp
}

! Note: ta,vapot,denac,tb,vbpot,denbc variables were set above (ccsapt=3)
!
! A MONOMER  A MONOMER  A MONOMER  A MONOMER  A MONOMER  A MONOMER  A MONOMER

charge=0
dummy,Li1
hf;accu,maccu;start,scf_a-10;save,scf_a

! B MONOMER  B MONOMER  B MONOMER  B MONOMER  B MONOMER  B MONOMER  B MONOMER

! basis for monomer B
basis={
default=vdz(/)
Li1=def2-tzvp
}

charge=1
dummy,He1
hf;accu,maccu;start,scf_b-10;save,scf_b

repnuc=enucab-enuca-enucb

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!  end of introductory part !!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! dimer basis
basis={
default,def2-tzvp
}


! Added for MCBS (VA and VB should be made in dcbs always)
charge=0
dummy,Li1
{matrop
load,epot                                       ! read bare potential for A (v_A)
save,epot,vapot,triang                          ! save bare potential of A in record vapot
}

! Added for MCBS (VA and VB should be made in dcbs always)
charge=1
dummy,He1
{matrop
load,epot                                       ! read bare potential for B (v_B)
save,epot,vbpot,triang                          ! save bare potential of B in record vbpot
}

! Make veffa and veffb potentials (ccsd only used to enter sapt program)

hf
{ccsd,check=0
orbital,ignore_error=1;maxit,2
orbital,ignore_error=1
cprop,ccsapt=1}

! basis for monomer A
basis={
default,vdz(/)
default,He1=def2-tzvp
}

charge=0
dummy,Li1

! rewrite veffb(HF) as operator named WEFFB, molpro will add it to list of known one-electron operators
{matrop
load,weffb,triang,vbcot
save,weffb,oper
}

{hf,cphfsv=pdenac,thrcphf=1.e-10
start,scf_a;maxit,0 ! maxit=0 is very important here - it guarantees that orbitals used in ground-state and perturbed densities are the same
polarizability,WEFFB                              ! calculate coupled Hartree-Fock response for WEFFB operator
}

! basis for monomer B
basis={
default=vdz(/)
Li1=def2-tzvp
}

charge=1
dummy,He1

hf;start,scf_b;maxit,0

{matrop
load,Weffa,triang,vacot
save,Weffa,oper
}

{hf,cphfsv=pdenbc,thrcphf=1.e-10
start,scf_b;maxit,0
polarizability,WEFFA
}

!
! SAPT calculations: electrostatics, induction, 1st order exchange, exchange-induction
!

! dimer basis
basis={
default,def2-tzvp
}


hf
{ccsd,check=0
orbital,ignore_error=1;maxit,2
cprop,ccsapt=2,saptte1=2,skipcum=1}

!
! Final results
!
show[4e20.10],elst
show[4e20.10],e2ind
show[4e20.10],e1x_nn
show[4e20.10],e2ix_nn