03-24-2019
You did not answer all my questions.
It is very important to answer all our questions because we are all busy people and it's not a good use of your time or my time to ask questions and not get them answered and then to need to ask them again.
PS: I'm generally confused as to why people do not reply to the questions we ask when we are trying to help them. Especially the easy ones like "what computer, OS and version" are you using?
What is so hard about answering those questions?
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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