Evaluation of one-electron properties

PSI3 is capable of computing a number of one-electron properties Table 9 summarizes these capabilities. This section describes details of how to have PSI3 compute desired one-electron properties

Table 9: Current one-electron property capabilities of PSI3.

Feature	On by default?	Notes
Electric dipole moment	Y
Electric quadrupole moment	N	Set MPMAX to 2 or 3.
Electric octupole moment	N	Set MPMAX to 3.
Electrostatic potential	Y	At the nuclei; on 2-D grid set GRID=2.
Electric field	Y	At the nuclei.
Electric field gradient	Y	At the nuclei.
Hyperfine coupling constant	N	Set SPIN_PROP=true.
Relativistic (MVD) corrections	N	Set MPMAX to 2.
Electron density	Y	At the nuclei; on 2-D grid set GRID=2;
		on 3-D grid set GRID=6.
Spin density	N	Set SPIN_PROP=true; at the nuclei;
		on 3-D grid set GRID=6.
Electron density gradient	N	on 2-D grid set GRID=3.
Spin density gradient	N	on 2-D grid set GRID=3 and SPIN_PROP=true.
Electron density Laplacian	N	on 2-D grid set GRID=4.
Spin density Laplacian	N	on 2-D grid set GRID=4 and SPIN_PROP=true.
Molecular Orbitals (MO)	N	on 3-D grid set GRID=5.
Natural Orbitals (NO)	N	Set WRTNOS to true; written to file32.
MO/NO spatial extents	N	Set MPMAX to 2 or 3;
		MOs are used if WFN=SCF, otherwise NOs.