MOLPRO

13 CORE POLARIZATION POTENTIALS 82
12.4 Example for ECP input from library
***,AuH
! CCSD(T) binding energy of the AuH molecule at r(exp)
! using the scalar-relativistic 19-valence-electron
! pseudopotential of the Stuttgart/Koeln group
gprint,basis,orbitals;
geometry={au}
basis={
ecp,au,ECP60MWB;
! ECP input
spd,au,ECP60MWB;c,1.2; ! basis set
f,au,1.41,0.47,0.15;
g,au,1.2,0.4;
spd,h,avtz;c;
}
rhf;
{rccsd(t);core,1,1,1,,1;}
e1=energy
geometry={h}
rhf
e2=energy;
rAuH=1.524 ang
! molecular calculation
geometry={au;h,au,rAuH}
hf;
{ccsd(t);core,2,1,1;}
e3=energy
de=(e3-e2-e1)*toev
! binding energy = 3.11 eV
http://www.molpro.net/info/current/examples/auh_ecp_lib.com
13 CORE POLARIZATION POTENTIALS
13.1 Input options
The calculation of core-polarization matrix elements is invoked by the CPP card, which can be
called at an arbitrary position in the MOLPRO input, provided the integrals have been calculated
before. The CPP card can have the following three formats:
• CPP,INIT,ncentres;
• CPP,ADD[,factor];
• CPP,SET[,fcpp];
CPP,INIT,< ncentres >;
abs(< ncentres >) further cards will be read in the following format:
< atomtype >,< ntype >,< α d >,< α q >,< β d >,< cuto f f >;
< atomtype > corresponds to the recognition of the atomic centres in the integral part of the
program,
< ntype > fixes the form of the cutoff-function (choose 1 for Stoll/Fuentealba and 2 for Mueller/Meyer);
< α d > is the static dipole polarizability,
< α q > is the static quadrupole polarizability,
< β d > is the first non-adiabatic correction to the dipole-polarizability and