Psi Release 2.0 1
clag(1) PSI COMMANDS FOR UNIX USERS clag(1)
NAME
clag - Lagrangian Program written in C.
DESCRIPTION
The program clag forms the lagrangian matrix from the one
and two particle density matrices and the one and two elec-
tron integrals. The lagrangian is used for MCSCF and CI de-
rivative calculations.
REFERENCES
Lagrangian:
1. A New Dimension to Quantum Chemistry, Y. Yamaguchi, Y.
Osamura, J.D. Goddard, H. F. Schaefer III, Oxford Univ.
Press, (1994).
FILES REQUIRED
input.dat Input file
FILE71 Transformed one-electron integrals
FILE72 Transformed two-electron integrals
FILE73 One-Particle Density Matrix
FILE74 Two-Particle Density Matrix
FILES UPDATED
FILE75 Lagrangian
output.dat
INPUT FORMAT
The input for this program is read from the file input.dat.
The following keywords are valid:
PRINT = integer
This option determines the verbosity of the output. A
value of 0 prints nothing, a value of 1 prints calcu-
lated ci energy and the various components of the ci
energy, a value of 2 prints the one- and two-electron
contributions to the MO lagrangian as well as the MO
lagrangian, a value of 3 prints the one-particle den-
sity matrix, and a value of 4 prints the two-particle
density matrix. Do not use print = 4 unless the test
case is very small.
WRITE_CAS_FILES = boolean
If TRUE, then write out the following files in canoni-
cal form (p>=q, r>=s, pq>=rs) in Pitzer order: one-
Psi Release 2.0 Last change: 21 June, 1996 1
clag(1) PSI COMMANDS FOR UNIX USERS clag(1)
electron integrals (file81), two-electron integrals
(file82), one-particle density matrix (file83), two-
particle density matrix (file84), lagrangian (file85).
This is temporary and is intended to aid in linking
DETCI with CASSCF.
Psi Release 2.0 Last change: 21 June, 1996 2
