6 Structure of ./SAPT2012
directory
After unpacking, the ./SAPT2012 main directory will contain the following files
and subdirectories:
- Cleandirs: use this
script to clean the entire sapt2012
directory tree before recompiling from scratch.
- Compall: script used to
build the package (see Sec. 8
).
- Makefile: a generic
makefile used by Compall.
- UPDATES: log of the
history of changes and updates.
- atmol1024/: present if
atmol1024 has
been downloaded, this directory contains the sources of the atmol1024
integral and SCF code.
- tran/: program
performing the one- and two-electron integral transformation.
- cc/: program performing
the coupled cluster singles and doubles calculations for the monomers.
The first few iterations are performed perturbatively, in this way
producing MBPT order-by-order amplitudes needed in SAPT. Both CCSD and
MBPT amplitudes are later used by the sapt.x
module to compute intramonomer correlation contributions to various
interaction energy components.
- sapt.x/: program
computing the SAPT corrections.
- e2d/: program computing
the dispersion energy with the intramonomer correlation effects included
at the CCD level [39].
- ccsdd/: programs
computing the relaxed CCSD densities of the monomers and the integrals of
Eq. (2
) in DCBS bases.
- elsden/: programs
computing the electrostatic energy from monomer charge densities
precomputed in MCBS bases, translated and rotated to monomers’
positions in the dimer.
- cks/: program computing
the coupled Kohn-Sham (CKS) dispersion and induction energies used in
SAPT(DFT).
- df/: program computing
the density version of the CKS dispersion and induction energies used in
SAPT(DFT).
- misc/: contains various
interface and utility programs. Most integral/SCF packages need an
interface program to extract one-electron integrals and SCF orbital
energies and coefficients from files created by these packages and
transform them into a standard form readable by the transformation code
(two-electron integrals are read by the transformation program directly,
without such preprocessing). Other programs present in misc/ include int and
sort, interfacing the transformation to the
coupled cluster code, the memory estimator memcalc, a set of geometry converters which can be used
with the bin/Runlot* scripts for automatic
generation of potential energy surfaces (see Sec. 10
for details), and a few scripts helpful in creating dalton input files.
- bin/: utility scripts
for running SAPT. After compilation, this directory will also contain the
executables used in a SAPT run.
- doc/: documentation for
sapt2012; contains this document and the METECC
paper [8] in the
postscript form. Documentation for asymp_sapt can be
found in the directory asymp_SAPT/doc/.
- examples/: input and
output files for a set of systems and a variety of integral/SCF packages.
This is a good source of templates for users runs.
