Installation

Installation and Running instructions can be found in the SAPT2012 User Guide (PDF).
For those of you in a hurry, here's a crash course:

All compilation is controlled by the Compall script. You need to make just four changes to this script, all in the begining lines of the script:
  1. In the first line set the shell to either ksh or bash
  2. Set one or more of the choices of the integral/SCF program with which you wish to interface SAPT. An integral/SCF package will be activated by simply setting the corresponding variable in the script to the complete path to the directory where the libraries of a given package are located (for example, GAMESS=/home/local/gamess). Otherwise set the variable to 'NO' (note the capitals). In addition, for Gamess the version number of GAMESS, VERNO=XX, needs to be specified. One exception is ATMOL1024 which is activated by default if it is present in the ./SAPT2012 directory (the ATMOL1024 variable, if set, is ignored by the script). ATMOL1024 can be downloaded from the SAPT2012 web page. Thus, you may set all the integral/SCF variables to 'NO', provided that ATMOL1024 has been downloaded. Otherwise at least one integral/SCF variable must be set by specifying the path. If ATMOL1024 is present and in addition one or more integral/SCF packages are selected, both ATMOL1024 and the explicitly selected interfaces should work with the created executables.
  3. Set the TARGET variable to one of g77, g77_64, g77_32, gfortran, pgf77, pgf90, ifort, sgi, ibm32, ibm64, hpux, or alpha - depending on the platform you will use. The g77, gfortran, pgf, and ifort options are for the LINUX platform.
  4. Set variable BLAS to point to the path to the BLAS library. On SGI machines this is simply '-lblas'; on the ALPHA platform this is '-ldmxl'; on SUN machines this is ' -xlic_lib=sunperf '. On LINUX machines you uusally have a system BLAS library that can be accessed by simply setting this variable to '-lblas', however, this library is most likely not optimal and it is worthwhile using the ATLAS version of the BLAS library.

Now issue the command

If you have downloaded the FIT/ASYMPTOTICS package, it should untar into ./asymp_SAPT. Change to this directory and use Compall_asymp script to compile all the programs. The subdirectory doc contains a user manual for these programs.

To run a single-point SAPT calculation use the script SAPT in ./SAPT2012/bin. To run multiple points with a single submit line, use one of the Runlot scripts in the same directory.