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clag

() ()


 

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.
 

.nr )E 0
 
A New Dimension to Quantum Chemistry, Y. Yamaguchi, Y. Osamura, J.D. Goddard, H. F. Schaefer III, Oxford Univ. Press, (1994).
 
 

input.dat	Input file
FILE71	Transformed one-electron integrals
FILE72	Transformed two-electron integrals
FILE73	One-Particle Density Matrix
FILE74	Two-Particle Density Matrix
 
 

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
 

.nr )E 0
 
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
 

.nr )E 0
 
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.
 
November 19, 2017