What's new
SAPT2020.3 released
2023-09-17
SAPT2020.3 has been released.
- Fixed a bug related to sine tesseral functions in the COM-COM asymptotics package which manifested itself for monomers with no symmetry elements or for monmers with such
elements but oriented randomly (if monomers were oriented with the main symmetry axis along the z axis and with the symmetry plane in the xz plane, results were correct
since the contributions from sine tesseral functions are zero in this case). The bug resulted in wrong induction (with errors of up to 30%) and dispersion (with errors
of about 1%) energies for affected systems.
- Reduced disk usage for calculation of non-hybrid propagators. The issue is mostly relevant for asymptotic
distributed and COM-COM calculations.
- Introduced a small fix that enables coupled Hartree-Fock (CHF) calculations using SAPT(DFT) scripts and inputs. The monomers
need to be calculated in Hartree-Fock and further inputs should follow the SAPT(DFT) conventions.
SAPT2020.2 released
2020-12-01
SAPT2020.2 has been released.
- Improved the Compall script to allow for compatibility with modern versions of gfortran (tested with version 10.1.0).
- Improvements to the fastdf program:
- Added the possibility of using different functionals for first- and second-order contributions in the same run.
- Added the possibility to compute ionization potentials automatically.
- Added memory control for different subroutines:
- Modified the subroutines for the formation of three-center intermeidates to read the required files in bands, therefore improving efficiency in systems with significant I/O latency
- Improved the exchange-dispersion subroutine to read files in bands, therefore diminishing redundant I/O.
- Added the possibility of computing three-center intermediates inplace, therefore cutting the disk cost of the CPHF amplitudes almost in half.
- Now the SCF process uses previous calculations as a starting point whenever possible.
- The Hartree-Fock interaction energy is now always computed in dimer-centered plus basis set format.
- Added the possibility of testing the fastdf program at install time (or later with make test)
SAPT2020.1.2 released
2020-07-27
SAPT2020.1.2 has been released.
- Added scripts run_dft_calc.sh, run_dist_ener.sh, run_dft_calc_mono.sh, run_dist_asymp.sh, and run_dist_pol.sh to the bin/asymp_distr folder. These are required for using the distributed asymptotics programs.
- Fixed compatibility issues with ATMOL1024 and modern gfortran compilers (tested with gfortran v10.1).
autoPES-2020.1 released
2020-02-15
autoPES-2020.1 has been released
- Implemented rotational and translational IDOFs with appropriate extensions to the functional form of the intermolecular PES.
- Implemented automatic generation of intramolecular PESs.
- Implemented Iterative Variance Minimizing Grid (IVMG) method.
- Inclusion of Dimerplot graphical utility.
- The basis set repository now lives in the SAPT package rather than in autoPES
SAPT2020.1 released
2020-02-07
SAPT2020.1 has been released.
- A new FORTRAN program,
SAPT-fastdf
, has been developed that serves as a platform for SAPT(DFT) calculations.
It is interfaced with ORCA, and includes algorithms aimed at computing interaction energies of large systems.
SAPT(DFT) with non-hybrid functionals is now possible for dimers containing hundreds of atoms.
Users interested in these new algorithms should refer to chapter 17 in the manual.
- The kernel-gaussian program has been modified to compute kernel integrals involving gaussian orbitals with angular momentum up to 6 (from the 4 available in SAPT2016.2).
- Performed a small modification in
saptlib
to keep compatibility with gfortran
v9.
SAPT2016.2 and autoPES-2016.2 released
2019-04-16
SAPT2016.2 has been released, containing bugfixes.
- Restored compatibility with the pgf90 compiler.
- Slightly improved warnings and outputs for the ORCA interface.
- Fixed minor bugs in SAPT, SAPTdf and SAPTdf.orca scripts.
autoPES-2016.2 has been released, containing several new features and bugfixes.
- Introduced support for MOLPRO interface for supermolecular calculations.
- Introduced complete basis set extrapolation (CBS) option for supermolecular calculations.
- Introduced option to enable/disable frozen core approximation for supermolecular calculations.
- Dependence of the fit weight on the value of the fit (see Eq. 19 of Metz, M., Piszczatowski, K., and Szalewicz, K. "Automatic generation of intermolecular potential energy surfaces." JCTC, 2016) has been removed due to convergence problems with some systems.
- Charge fitting procedure constrained to give more physically reasonable values.
- PESWalk minimum search replaced by genetic algorithm.
- Changes to some default options to avoid common problems.
- Various bug fixes.
SAPT2016.1 released
2016-12-24
SAPT2016.1 has been released.
This release contains several new features and bugfixes.
- Compatibility with autoPES package
- Compatibility with distributed multipole asymptotic package
- Inclusion of DFT-based center of mass multipole expansion codes for arbitrary molecules
- Added option to input memory limits in units other than single words and removed 32-bit limitation
- Added option to automatically allocate memory quantity
- Added OpenMP parallelization option of exchange-induction and exchange-dispersion corrections (experimental)
- Fixed issue with Orca input method and modified input file format. NOTE: This will very slightly change results!
- Fixed bug in compilation using QUADINV option
- Numerous other bug fixes
SAPT2012.2 released
2013-08-06
SAPT2012.2 has been released.
Only bug fixes
are included in this release.
- Fixed
gfortran
compilation problem caused by the use of entry
statements in integer*8 functions.
- Fixed several
gfortran
runtime errors.
- Restored compatibility with Fortran 77 compilers (such as g77).
SAPT2012.1 released
2012-12-31
SAPT2012.1 has been released. New features, enhancements and bug fixes
are included in the release.
- New features
- Interaction energy contributions from
relaxed monomer CCSD density matrices and their cumulants.
This functionality requires MOLPRO and the patch supplied here.
- Relaxed third-order induction correction.
- Added code for calculating CKS exchange-dispersion (both non-DF and
DF versions) with amplitudes obtained from CKS propagators in addition to
version scaled from uncoupled versions. This correction, together
with analogous exchange-induction corrections, is enabled by default
when SAPT(DFT) calculations are requested. Old version are retained
for compatibility with older SAPT versions.
- ORCA interface for DF-SAPT(DFT).
- Gaussian09 interface.
- Gradient-regulated connection asymptotic correction (GRAC)
for the DALTON program.
- Enhancements
- Removed limitation of 1024 orbitals (current limitation is 65535).
The option has to be compiled in.
- Optional support for dimer.cnf in Angstroms.
- Lowered memory requirements in DF-SAPT(DFT) transformation. Added
automatic automatic calculation of required memory in DF-tran.
- Added trailing zeroes to the name of output of Runlot. Helps with sorting.
- Bugfixes
- Fixed timing routines with Intel Fortran.
- Renamed sapt program to sapt.x enabling correct
use of SAPT2012 on filesystems that are not case-sensitive (e.g., Mac OS X).
- Fix for DF-SAPT(DFT) going into infinite loop in some cases when compiled
with gfortran.
- Fixed DF-SAPT(DFT) code in some calculations with large
intermonomer distances.
- Fixed SAPT(DFT) geometry code with some versions of awk.
- Fixed integer overflows for large-scale SAPT(DFT) calculations.
SAPT2008.2 released
2009-07-31
SAPT2008.2 has been released.
Only bug fixes
are included in the release.
- Fixed crashing of very large (over 1000 shells in
auxiliary basis sets) SAPT(DFT) jobs.
- Fixed crashing of DF-SAPT(DFT) for calculations with
large intermonomer distances.
- Removed incorrect “integral unsupported for
DF-TRAN” in density-fitting calculations for third-order induction
calculations that prevented such calculations with DF-SAPT(DFT).
- Fixed a bug in the MOLPRO interface to prevent a
crash when
molpro
is compiled
with ifort
.
- Fixed a compilation failure for
TARGET=gfortran
and
GAMSI8=’YES’
.
- Fixed a bug in the
e1dcbs
program that resulted in a crash of
ccsddSAPT
when
GAMSI8=’YES’
.
- Fixed
SAPT
script to
correctly handle energies printed by molpro
.
- Small fixes in the examples and scripts for running
the examples.
- Attached new DALTON
patch with
small compilation fixes and a fix to correctly handle ECP
DALTON runs.
SAPT2008.1 released
2008-11-12
SAPT2008.1 has been released.
Several new features, enhancements and bug fixes
are included in the release.
- New features
- Density-fitting SAPT(DFT), optionally with quadruple
precision electrostatic component.
- Three-body SAPT(DFT) with or without density
fitting.
- SAPT(DFT) for open-shell high-spin complexes.
- Enhancements
- Faster transformation algorithm for non-four-virtual
integrals, reusing partially transformed integrals whenever possible.
Optimal performance is achieved when twice as much memory as for the
regular in-core transformation is available. When additional memory is
not available, the new implementation is still faster than the one from
SAPT2006.1, especially in dimer-centered basis
sets.
- The four-virtual diagram in cc can now be evaluated
in atomic orbitals, eliminating the need for a four-virtual
transformation. The AO algorithm currently works only with
ATMOL and MOLPRO interfaces.
- Faster (
, not
) implementation of the
correction, backported from parallel
SAPT.
- Support for monomer-centered basis sets in the
MOLPRO interface.
- A new example showing how to run SAPT with effective
core potentials (ECPs) using the MOLPRO
interface.
- A new example showing how to calculate a relativistic
SAPT interaction energy utilizing the second-order Douglas-Kroll-Hess
Hamiltonian, with the relevant integrals generated by
MOLPRO.
- CKS program can now allocate more than 2 Gwords of
memory.
- Updated the GAMESS interface
for use with the 2008 release of GAMESS.
- Added a preliminary version of the library with
common utilities (
saptlib/
).
- Bugfixes
- The
C6H6_H2O_DCBS
example
replaced by a similar, C6H6_H2O_ADZM
one. In
the old example, the basis set was nearly linearly dependent which caused
problems with the coupled-cluster convergence.
- Fixed a bug resulting in a crash of the
sapt
program in an (extremely unlikely) situation when
no transformed integrals of a given type were larger than the threshold
so that no integrals of this type were written to disk.
- Fixed a bug because of which the
ccsdm
program sometimes allocated too little
memory.
- Fixed a bug in
misc/atmolstuff.F
resulting in a compile error under
HPUX.
- Fixed a bug in
cc/tpdrvn.F
resulting in a compile error when setting
EXTRADEFS=’-DTWOGIGAMAX’
.
- Fixed a bug in the MOLPRO
interface which caused SAPT to produce
nonsensical results when used with
MOLPRO2006.1
Updated example input files for use with
MOLPRO2006.1 and MOLPRO2008.1
- Corrected a POSIX-noncompliant use of the
tail
command in the
Compall
script that resulted in compile errors on some
of the platforms.
- Replaced an advanced regular expression in the SAPT
script by a simpler one which is compatible with
mawk
. The previous version was problematic for systems
for which mawk
was the default awk
program.
SAPT2006.1 released
2006-10-03
After nearly 4 years since launching the previous version of SAPT,
SAPT2006.1 has finally been released. It contains
new features, new architectures, speed/memory improvements, and several bug fixes.
- New features
- SAPT(DFT), i.e., SAPT based on Kohn-Sham
description of monomers.
- Third order SAPT corrections, including
,
,
,
,
, and
.
- Frozen core implemented for all standard SAPT corrections.
- Optional computation of
from relaxed monomer
CCSD densities.
If a pure monomer basis set is used, the densities may be precomputed and reused, after
translation and rotation, to compute the whole surface of
. using direct integrals
- Optional calculation of the second-order dispersion energy using
converged CCD amplitudes.
- DIIS in coupled-cluster calculations.
- New interfaces: Dalton 2.0 and
Molpro.
- New architectures: AMD64 (Opteron, Athlon64, Intel EMT64) with g77
(32 and 64 bit), and pgf compilers (32 and 64 bit), and HPUX (Itanium). Support for Intel Fortran Compiler on
x86.
- Both energy-based and amplitude-based convergence criteria for CC.
- Enhancements
- New, much faster algorithm for the calculation of
—the most demanding correction at the SAPT(0)
or SAPT(DFT) level. An out-of-core algorithm utilizing much less memory also
available for this correction.
- New, more memory-efficient CHF routines.
- Smarter scripts for running SAPT.
- Numerous small enhancements.
- Bugfixes
- Fixed a bug in MCBS calculations with GAMESS(US) interface utilizing out-of-core transformation. This bug resulted
in wrong interaction energy.
- The
correction has been reimplemented using a formula
valid in both DCBS and MCBS. The implementation of this correction in
SAPT2002 was valid in DCBS only, and for MCBS a wrong result
was printed. This correction does not enter the
final SAPT interaction energy, as the exchange term of infinite order in S is used.
- Fixed memory allocation bug on x86 Linux machines with kernel 2.6.x using g77.
- Several minor bugfixes