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Quantum Firware Flash
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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
