debian man page for clag

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