sapt2012: An Ab Initio Program for Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. Sequential and parallel versions.
User’s Guide
Revision SAPT2012.2

Robert Bukowski, Wojciech Cencek, Piotr Jankowski, Małgorzata Jeziorska,
Bogumił Jeziorski, Stanisław A. Kucharski, Victor F. Lotrich,
Alston J. Misquitta, Robert Moszyński, Konrad Patkowski, Rafał Podeszwa,
Fazle Rob, Stanisław Rybak, Krzysztof Szalewicz, Hayes L. Williams,
Richard J. Wheatley, Paul E.S. Wormer, and Piotr S. Żuchowski
Department of Physics and Astronomy,


University of Delaware, Newark, Delaware 19716
Department of Chemistry, University of Warsaw,


ul. Pasteura 1, 02-093 Warsaw, Poland

August 6, 2013

Contents
1 Introduction
2 What’s new since sapt2002
 2.1 New in revision sapt2012.2
 2.2 New in revision sapt2012.1
 2.3 New in revision sapt2008.2
 2.4 New in revision sapt2008.1
 2.5 New in sapt2006
3 Short overview of theory
4 Downloading sapt2012
5 Packages included in the distribution
6 Structure of ./SAPT2012 directory
7 SAPT installations at a glance
8 Installing SAPT2012
 8.1 Compall installation script
 8.2 Compall_asymp installation script
 8.3 Testing sapt2012 installation
9 Using sapt2012 with different front-end packages
 9.1 atmol1024
 9.2 cadpac
 9.3 gaussian
 9.4 gamess
 9.5 dalton
 9.6 molpro
10 How to run sapt2012
 10.1 Calculations of integrals and SCF energies
 10.2 Input for post-Hartree-Fock part
 10.3 How to read the output
 10.4 Calculations of dispersion energy at CCD+ST(CCD) level
 10.5 Calculation of electrostatic energy from relaxed CCSD densities
 10.6 Submitting a sequence of sapt2012 jobs
 10.7 Memory and disk requirements
11 Description of some internal data sets
12 Performance of sapt2012
13 Tests and example input and output files
 13.1 The examples directory
 13.2 Running test jobs
14 Parallel SAPT: psapt2k2
 14.1 Structure of ./psapt2K2 directory
 14.2 Installing psapt2k2
 14.3 Using psapt2k2 with gamess as a front-end
 14.4 How to run psapt2k2
 14.5 Input files
 14.6 Memory and disk requirements
 14.7 Electrostatic, dispersion, and induction (EDI) energies from monomer properties
15 SAPT(CC)
16 SAPT(DFT)—SAPT based on coupled Kohn-Sham treatment of monomers
 16.1 Introduction
 16.2 Installation and usage
 16.3 Terms beyond second order in the interaction operator
 16.4 Density-fitting version of SAPT(DFT)
References
References
A Porting sapt2012 to different platforms
B Integral/SCF interfacing
C List of subroutines
D Summary table from output for the example BER (Be2)
E Capabilities of pcksdisp program
F Generation of auxiliary basis
Index