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5 Packages included in the distribution

There are several options for downloading sapt2012 and the accompanying programs, so that users can download only the parts of interest to them:

  1. sapt2012. This file contains only the sapt2012 codes including SAPT(DFT). Users will have to obtain some integral/SCF package (like gamess, molpro, gaussian, etc.) or download the atmol1024 code (see below) before running sapt2012. On decompression, this file expands into ./SAPT2012/.
  2. atmol1024. This file contains the atmol1024 package. This package is a subset of the atmol codes [23] modified by us to handle basis sets of up to 1023 orbitals. On decompression, this file expands into ./SAPT2012/atmol1024, so users should decompress it in the root directory that sapt2012 is in.
  3. asymp_sapt. Contains the polcor suite [33, 34] and the accompanying programs necessary for computation of asymptotic coefficients. Also included is the potential energy fitting program genfit_v1, developed in our group. On decompression this file expands into ./asymp_SAPT/. Documentation for this package is located in ./asymp_SAPT/doc.
  4. Complete set of sequential two-body codes
    This file contains all the above modules. On decompression it expands into ./SAPT2012/ and ./asymp_SAPT/.
  5. sapt3b. Contains the three-body SAPT [17] and three-body SAPT(DFT) [20]. Requires sapt2012. On decompression this file expands into ./sapt3b/.
  6. psapt2k2
    Contains the parallel version of the SAPT codes, psapt2k2. To make the most of this version, you will have to obtain and install parallel gamess(us) as the integral/SCF package. See Sec. 14 and Ref. 9 for a detailed description of psapt2k2.
  7. SAPT.os
    Contains SAPT(DFT) code for open-shell high-spin complexes [21].
  8. SAPT(CC):
    SAPT(CC) codes [24–31]. This is actually not a separate package, but a part of SAPT2012, point 1 above. The codes are provided as a patch to MOLPRO in the directory misc/patch.ccsapt of the SAPT2012 package, see Sec. 15 .

The instructions on unpacking these files can be found on the SAPT web page in the Download Area.

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