***,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