VARPOP DOWNLOAD PAGE

 

VARPOP is a variational population analysis software based on the optimization of the sum of dispersion indexes and mutual information objective target functions. It requires in input the wave function of the molecule (.wfn file), a guess of the molecular position space partition (_mut.sbf or _ebas.sbf). In output it provides the extended population analyses for both objective target functions.  The guess can be built with the help of the guess,

adapt_guess, merge_guess and update_guess companion programs.

Compilation and installation

  1. 1.create a working directory: mkdir varpop_wd 

  2. 2.move the archive file to varpop_wd 

  3. 3.extract the files of the archive: tar _xvf varpop.tar 

  4. 4.edit Makefile and make the necessary changes (i.e fortran compiler, destination directory of executable binary files) 

  5. 5.make all 

  6. 6.make install 

Input

  1. 1.wfn file 

  2. 2.available memory (Gb) 

  3. 3.time limit before storage of intermediate calculations for automatic restart (hrs). 

GUESS calculates the density and the ELF function on a grid used by varpop, it performs the assignment of the grid points to the ELF and QTAIM basins stored in _ebas.sbf and _rbas.sbf files. In input it only requires the wave function (wfn file).

Compilation and installation

  1. 1.create a working directory: mkdir guess_wd 

  2. 2.move the archive file to guess_wd 

  3. 3.extract the files of the archive: tar _xvf guess.tar 

  4. 4.edit Makefile and make the necessary changes (i.e fortran compiler, destination directory of executable binary files) 

  5. 5.make all 

  6. 6.make install 

Usage: guess xxx.wfn

The _ebas.sbf provides the “ELF guess” which may differ from a Lewis guess. To obtain a Lewis guess from an ELF partition run

update_guess guess  (_ebas.sbf or  _mut.sbf file) andincrease the

multiplicity of group localization volumes if necessary (see examples)

Available examples

  1. 1. CH3COOH  

  2. 2.H2O···HCl