**Program
NEWLOWDIN**

I. Mayer

Budapest, 2014-15

Lowdin populations and Wiberg indices by

correcting the rotational invariance problem,

for the ab initio SCF wave functions produced by the

widely used "Gaussian" system (G92 ... G09).

correcting the rotational invariance problem,

for the ab initio SCF wave functions produced by the

widely used "Gaussian" system (G92 ... G09).

ReadmeProgram (gzipped tar file 754 k)

Executable (707 k)

(Compiled with g77 by using option "static")

Program NEWENPART

I. Mayer

Budapest, 2012

Effective AO-s, bond order - valence analysis and

energy partitioning

for the ab initio SCF wave functions

produced by the widely used "Gaussian" system (G92 ... G09).

ReadmeProgram (up to 500 orbs.) (gzipped tar file 754 k)

(Includes the executables compiled with g77 by using option "static")

Program (up to 1000 orbs.) (gzipped tar file 754 k)

(Includes the executables compiled with g77 by using option "static")

Program NEWBORDER

I. Mayer

Budapest, 2012

Bond order and valence analysis

for the ab initio SCF wave functions produced by

the widely used "Gaussian" system (G92 ... G03 ... ).

Contains a new correction term for correlated singlets

ReadmeProgram (gzipped tar file 275 k)

(Includes an executable compiled with g77 by using option "static")

Program BO-SPIN-2

I. Mayer

Budapest, 2012

SUPERSEDES THE PROGRAM BO-SPIN

(That is conserved below for comparions only)

Bond order and valence analysis and decomposition of the S**2 expectation value for the ab initio SCF wave functions produced by the widely used "Gaussian" system (G92 ... G03 ... ).

(Applicable for large systems, too.)

ReadmeProgram (gzipped tar file 17 k)

Executable (530 k)

(Compiled with g77 by using option "static")

Program LOCAL ver. 1.01

I. Mayer

Budapest, 2010

Bond order and valence analysis and calculation of the "extremely localized"

molecular orbitals based on Löwdin's pairing theorem

for the ab initio SCF wave functions produced by the

widely used "Gaussian" system (G92 ... G03).

ReadmeProgram (gzipped tar file 28 k)

Program EFF-AO

I. Mayer

Budapest, 2008

Bond order and valence analysis and calculation of the EFFECTIVE AO-s for the ab initio SCF wave functions produced by the widely used "Gaussian" system (G92 ... G09).

ReadmeProgram (gzipped tar file 354 k)

Program BO-SPIN

I. Mayer

Budapest, 2008

SUPERSEDED BY THE PROGRAM BO-SPIN-2

(obsolete!!; conserved for comparions only)

Bond order and valence analysis and decomposition of the S**2 expectation value

for the ab initio SCF wave functions produced by the

widely used "Gaussian" system (G92 ... G03).

(Applicable for large systems, too.)

ReadmeProgram (gzipped tar file 17 k)

Program ENPART (former 'HFx')

I. Mayer

Budapest, 2006

Bond order and valence analysis and energy component analysis (E1, E2, Coulomb, exchange)

of the ab initio SCF wave functions (RHF or UHF) produced by the

widely used "Gaussian" system (G92 ... G03).

ReadmeProgram (gzipped tar file 86 k)

Program APOST ver. 1.09

I. Mayer and A. Hamza

Budapest, 2000-2004

Bond order and valence analysis and "Chemical Energy Component Analysis" (CECA)

of the ab initio SCF wave functions (RHF or UHF) produced by the

widely used "Gaussian" system (G92 ... G03).

ReadmeProgram (gzipped tar file 73 k)

Program CIS-T ver. 2.3

I. Mayer

Budapest, 2006/2014

Compression of the CIS (or TDHF, TDDFT) wave functions by using the "Singular Value Decomposition" method

(I. Mayer, Chem. Phys. Lett., 437, 284, 2007, ibid. 443, 420, 2007)

Post-processing of the outputs produced by the

widely used "Gaussian" system (G94 ... G09).

ReadmeProgram (Fortran source file, 23 k)

Executable (486 k)

(Compiled with g77 by using option "static")

Program BO-VIR

I. Mayer

Budapest, 2005

Bond order and valence analysis and virial-theorem based energy decomposition

for the ab initio SCF wave functions produced by the

widely used "Gaussian" system (G92 ... G09).

(Applicable for large systems, too.)

ReadmeProgram (gzipped tar file 19 k)

Program BORDER

I. Mayer

Budapest, 2005

Bond order and valence analysis

of the ab initio wave functions produced by the

widely used "Gaussian" system (G92 ... G03).

(Applicable for large systems, too.)

ReadmeProgram (gzipped tar file 16 k)

Program APEX4

I. Mayer and A. Hamza

Budapest, 2004

Bond order and valence analysis and 4 different variants of energy decomposition

(with analysis of different "physical" contributions to the two-center energy components)

for the ab initio SCF wave functions (RHF or UHF) produced by the

widely used "Gaussian" system (G92 ... G03).

Readme

Program (gzipped tar file 93 k)

Program APOST-MS

I. Mayer and A. Hamza

Budapest, June 2001

Bond order and valence analysis and "Chemical Energy Component Analysis" (CECA)

of the ab initio SCF wave functions (RHF or UHF) produced by the

widely used "Gaussian" system (G92 ... G03)

with a special aim of predicting primary bond cleavages in electron inpact mass spectrometry

ReadmeProgram (gzipped tar file 200 k)

Program FUZZY

I. Mayer and P. Salvador

Girona, 2003

Bond order and valence analysis in the "fuzzy atoms" framework

of the ab initio SCF wave functions (RHF or UHF) produced by the

widely used "Gaussian" system (G92 ... G03).

ReadmeProgram

(gzipped tar file 64k)

Program ENP-FUZZY

I. Mayer and P. Salvador

Girona, 2003

One- and two-center energy component analysis in the "fuzzy atoms" framework

of the ab initio SCF wave functions (RHF or UHF) produced by the

widely used "Gaussian" system (G92 ... G03).

ReadmeProgram (Fortran-77)

(gzipped tar file 70k)

Program (Fortran-90)

(gzipped tar file 68k)

Program CR-APOST

I. Mayer

Heidelberg-Budapest, 2000-2003

Bond order and valence analysis and "Chemical Energy Component Analysis" (CECA)

of the ab initio SCF LCAO-CO wave functions produced by the system CRYSTAL 98

Readme

Program (IBM version)

(gzipped tar file 330k)

Program (Linux version) (gzipped tar file 360k)

Program MNDO-MS

I. Mayer and A. Gomory

Budapest, 1993/2001

A semiempirical program system for predicting primary bond cleavages

in electron inpact mass spectrometry

Fully automated UNIX (Linux/AIX) version:ReadmeProgram

(gzipped tar file 96k)

Original DOS version:Program (gzipped tar file 310 k)