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23.2 Polarizabilities and second-order properties for MP2

Analytical MP2 static dipole polarizabilities and other second order propeties 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. 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.



molpro@molpro.net
Sep 24, 2008