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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 2016-09-29