65.3 Saving matrices (SAVE)


At present, type can be DENSITY, ORBITALS, FOCK, H0, ORBEN, OPER, TRIANG, SQUARE, or VECTOR. If type is not given but known from LOAD or another command, this is assumed. Orbitals, density matrices, fock matrices, and orbital energies are saved to a dump record (the same one should normally be used for all these quantities). If type is H0, the one-electron hamiltonian is overwritten by the current matrix and the nuclear energy is modified according to the value associated to name. The nuclear energy is also stored in the variable ENUC. All other matrices can be saved in triangular or square form to plain records using the TRIANG and SQUARE options, respectively (for triangular storage, the matrix is symmetrized before being stored). Eigenvectors can be saved in plain records using the VECTOR option. Only one matrix or vector can be stored in each plain record.

One-electron operators can be stored in the operator record using

SAVE,name,OPER, [PARITY=np], [NUC=opnuc], CENTRE=icen],[COORD=[x,y,z]]

The user-defined operator name can can then be used on subsequent EXPEC or GEXPEC cards. $np=1,0,-1$ for symmetric, square, antisymmetric operators, respectively (default 1). If CENTRE is specified, the operator is assumed to have its origin at the given centre, where icen refers to the row number of the z-matrix input. The coordinates can also be specified explicitly using COORD. By default, the coordinates of the last read operator are assumed, or otherwise zero.

If NATURAL orbitals are generated and saved in a dump record, the occupation numbers are automatically stored as well. This is convenient for later use, e.g., in MOLDEN.

molpro@molpro.net 2018-10-20