clag(1)

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 electron integrals. The lagrangian is used for MCSCF and CI derivative 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

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 calculated 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 density 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 canonical form (p>=q, r>=s, pq>=rs) in Pitzer order: one-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 1