Program NEWENPART, Version 1.0 ------------------------------ I. Mayer Chemical Research Center, Hungarian Academy of Sciences H-1515 Budapest, P.O.Box 17, Hungary e-mail: mayer@chemres.hu ------------------------------------------------------------------------ This program-suite is for *a posteriori* analysis of the single determinant Hartree-Fock ab initio wave wave functions produced by the widely used "Gaussian" system G92 to G09 (For DFT-type wave functions the HF-like energy of the single determinant built up of the Kohn-Sham orbitals can be considered.) The program-suite performs calculation of the "effective atomic orbitals", bond orde--valence analysis and different energy partitionings. ------------------------------------------------------------------------ The program may be downloaded as a "gzipped tar" file "enpart.tar.gz", which itself consist of three gzipped tar files: "executables.tar.gz", "sources.tar.gz" and "example.tar.gz". The gzipped tar file executables.tar.gz permits to run the suite of programs on -- hopefully -- any "X86" type hardware and under any Linux version. There are two scripts that make the calculations trivial. The calculation consists of two steps: the first calculates the "effective AO"-s of all the atoms in the molecule, and writes them -- and some other auxiliary information -- to the disk. Another reads them and performs a number of different energy decompositions described in, e.g., I. Mayer, Phys. Chem. Chem. Phys. 8, 4630 (2006). (A number of different energy-components is printed.) For closed-shell system the improved energy decomposition discussed in the paper I. Mayer, Phys. Chem. Chem. Phys. 14, 337 (2012) is also performed. Both parts of the program print the results of the bond order and valence analyses -- for a survey see: I. Mayer, J. Comput. Chem. 28, 204 (2007). For input one needs only the "formatted checkpoint file" (Test.FChk) produced by the widely used Gaussian system (G-94, G-98, G-03, G-09). Use the keyword "FormCheck". (Simply "fchk" is OK, too.) The tar "executables.tar.gz" contains two executables (effao-x and apost4-x) that are compiled by explicitly including all the library routines into the executable, making them mashine-independent as much as only possible. There are two scripts "fut" and futs" (from "run" and "run-short" in Hungarian). Having the proper Test.FChk at hand, one should simply issue fut "name" or futs "name" and gets the output in the file "name.out". (The name "name" may be selected arbitrarily.) The difference between the two variants is that if you are not interested in any information concerning the effective AO-s, then use "futs", and then the output from the effao-x program will be sent to a scratch file "scr" which will be overwritten in each application. A test input file for ethylene and the respective output are in a separate tar file "example.tar.gz". Note that if the program recognizes that one had a 6-31G** calculation (that may depend on the Gaussian version used) then the one center energies as compared with the free atom ROHF are also explicitly printed-- see the end of the sample calculation. For other basis sets that is not (yet) implemented. The source files are in separate gzipped tars within the original enpart.tar.gz (effao-enp.tar.gz and apost4.tar.gz) with the proper "Makefile"-s. Note that they should be compiled in separate directories because in these two programs there is a number of subroutines having the same name but somewhat differing in the code. In the present version the effective AO-s are all printed not only outputed to disk. If you want supress they printing but still conserve some information about the effective AO-s, then comment out their printing at the label 122 in effao.f, and uncomment the line "122 continue" -- and, of course, recompile that part of the program. The programs were compiled under the (somewhat old) Fortran compiler g77. The new gfort compiler is more capricious, unfortunately... Please feel free to ask me if something is not clear. Send inquiries to Istvan Mayer, e-mails: mayer@chemre.hu and mayer.istvan@ttk.mta.hu