MOLPRO

56 MATRIX OPERATIONS 382
56.2 Loading matrices (LOAD)
All matrices which are needed in any of the subsequent commands must first be loaded into
memory using the LOAD command. Depending on the matrix type, the LOAD command has
slightly different options. In all forms of LOAD name is an arbitrary string (up to 16 characters
long) by which the loaded matrix is denoted in subsequent commands.
56.2.1 Loading orbitals
LOAD,name,ORB [,record] [,specifications]
loads an orbital coefficient matrix from the given dump record. If the record is not specified, the
last dump record is used. Specific orbitals sets can be selected using the optional specifications,
as explained in section 4.11. The keyword ORB needs not to be given if name=ORB.
56.2.2 Loading density matrices
LOAD,name,DEN [,record] [,specifications]
loads a density matrix from the given dump record. If the record is not given, the last dump
record is used. Specific orbitals sets can be selected using the optional specifications, as explained
in section 4.11. The keyword DEN needs not to be given if name=DEN.
56.2.3 Loading the AO overlap matrix S
LOAD,name,S
loads the overlap matrix in the AO basis. The keyword S needs not to be given if name=S.
56.2.4 Loading S −1/2
LOAD,name,SMH
loads S −1/2 , where S is the overlap matrix in the AO basis. The keyword SMH needs not to be
given if name=SMH.
56.2.5 Loading the one-electron hamiltonian
LOAD,name,H0
LOAD,name,H01
loads the one-electron hamiltonian in the AO basis. H01 differs from H0 by the addition of
perturbations, if present (see sections 34.5.1, 34.5.2). The keyword H0 (H01) needs not to be
given if name=H0 (H01). The nuclear energy associated to H0 or H01 is internally stored.