manual
quickstart
instguide
update
basis

** Next:** 23.6 CPHF for gradients,
** Up:** 23 MØLLER PLESSET PERTURBATION
** Previous:** 23.4 Natural orbitals
** Contents**
** Index**

##

23.5 Polarizabilities and second-order properties for MP2

Analytical MP2 static dipole polarizabilities and other second order properties can be computed
using the `POLARI`. By default the dipole operator is used, but other one-electron operators
can be specified on the `POLARI` directive.
Currently, this is only working without frozen core orbitals, i.e., CORE,0 must be given. This option is
only available without using the density fitting approximation. The dipole polarizabilities are stored in the
variables `POLXX, POLXY, POLXZ, POLYY, POLYZ, POLZZ`.

Example:

{ mp2
core,0
polari,dm,qm}

Computes the full tensors for the dipole and quadrupole operators.

Nonsymmetrized first-order perturbed density matrix resulting from CP equations
for MP2 can be stored for further use if `RECMP2=`*record.ifil* is given.

molpro@molpro.net 2017-05-25