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).


Readme

Program (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).


Readme

Program (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



Readme

Program (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.)



Readme

Program (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 Lwdin's pairing theorem
for the ab initio SCF wave functions produced by the

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



Readme

Program (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).



Readme

Program (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SUPERSEDED BY THE PROGRAM BO-SPIN-2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.)



Readme

Program (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).


Readme

Program (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).


Readme

Program (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).


Readme

Program (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.)



Readme

Program (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.)



Readme

Program (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

 

Readme

Program (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).

 
Readme

Program  (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).


 
Readme

Program (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:

Readme

Program  (gzipped tar file 96k)
 
 

 Original DOS version:

Readme

Program  (gzipped tar file 310 k)