manual
quickstart
instguide
update
basis

** Next:** 65.4 Adding matrices (ADD)
** Up:** 65 MATRIX OPERATIONS
** Previous:** 65.2.8 Loading matrices from
** Contents**
** Index**

##

65.3 Saving matrices (`SAVE`)

`SAVE`,*name*,*record*[,*type*]

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.
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.

** Next:** 65.4 Adding matrices (ADD)
** Up:** 65 MATRIX OPERATIONS
** Previous:** 65.2.8 Loading matrices from
** Contents**
** Index**

manual
quickstart
instguide
update
basis

molpro@molpro.net 2017-09-24