CCDENSITY

Computes the coupled cluster density matrices. Called whenever CC properties and/or gradients are required.

CC ROOT 0 DIPOLE X CC ROOT 0 DIPOLE Y CC ROOT 0 DIPOLE Z CC ROOT 0 QUADRUPOLE XX CC ROOT 0 QUADRUPOLE XY CC ROOT 0 QUADRUPOLE XZ CC ROOT 0 QUADRUPOLE YY CC ROOT 0 QUADRUPOLE YZ CC ROOT 0 QUADRUPOLE ZZ CC ROOT n DIPOLE X CC ROOT n DIPOLE Y CC ROOT n DIPOLE Z CC ROOT n QUADRUPOLE XX CC ROOT n QUADRUPOLE XY CC ROOT n QUADRUPOLE XZ CC ROOT n QUADRUPOLE YY CC ROOT n QUADRUPOLE YZ CC ROOT n QUADRUPOLE ZZ