What's new

autoPES-2020.1 released


autoPES-2020.1 has been released

  1. Implemented rotational and translational IDOFs with appropriate extensions to the functional form of the intermolecular PES.
  2. Implemented automatic generation of intramolecular PESs.
  3. Implemented Iterative Variance Minimizing Grid (IVMG) method.
  4. Inclusion of Dimerplot graphical utility.
  5. The basis set repository now lives in the SAPT package rather than in autoPES

SAPT2020.1 released


SAPT2020.1 has been released.

  1. 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.
  2. 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).
  3. Performed a small modification in saptlib to keep compatibility with gfortran v9.

SAPT2016.2 and autoPES-2016.2 released


SAPT2016.2 has been released, containing bugfixes.

  1. Restored compatibility with the pgf90 compiler.
  2. Slightly improved warnings and outputs for the ORCA interface.
  3. Fixed minor bugs in SAPT, SAPTdf and SAPTdf.orca scripts.

autoPES-2016.2 has been released, containing several new features and bugfixes.

  1. Introduced support for MOLPRO interface for supermolecular calculations.
  2. Introduced complete basis set extrapolation (CBS) option for supermolecular calculations.
  3. Introduced option to enable/disable frozen core approximation for supermolecular calculations.
  4. 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.
  5. Charge fitting procedure constrained to give more physically reasonable values.
  6. PESWalk minimum search replaced by genetic algorithm.
  7. Changes to some default options to avoid common problems.
  8. Various bug fixes.

SAPT2016.1 released


SAPT2016.1 has been released. This release contains several new features and bugfixes.

  1. Compatibility with autoPES package
  2. Compatibility with distributed multipole asymptotic package
  3. Inclusion of DFT-based center of mass multipole expansion codes for arbitrary molecules
  4. Added option to input memory limits in units other than single words and removed 32-bit limitation
  5. Added option to automatically allocate memory quantity
  6. Added OpenMP parallelization option of exchange-induction and exchange-dispersion corrections (experimental)
  7. Fixed issue with Orca input method and modified input file format. NOTE: This will very slightly change results!
  8. Fixed bug in compilation using QUADINV option
  9. Numerous other bug fixes

SAPT2012.2 released


SAPT2012.2 has been released. Only bug fixes are included in this release.

  1. Fixed gfortran compilation problem caused by the use of entry statements in integer*8 functions.
  2. Fixed several gfortran runtime errors.
  3. Restored compatibility with Fortran 77 compilers (such as g77).

SAPT2012.1 released


SAPT2012.1 has been released. New features, enhancements and bug fixes are included in the release.

  1. 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.
  2. 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.
  3. 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


SAPT2008.2 has been released. Only bug fixes are included in the release.

SAPT2008.1 released


SAPT2008.1 has been released. Several new features, enhancements and bug fixes are included in the release.

  1. 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.
  2. 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 (~ o2v3 , not ~ o3v3 ) implementation of the  (22) tEind 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/).
  3. 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.
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SAPT2006.1 released


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.

  1. New features
    • SAPT(DFT), i.e., SAPT based on Kohn-Sham description of monomers.
    • Third order SAPT corrections, including E(30)ind, E(30)exch-ind, E(30)ind-disp, E(30)exch-ind-disp, E(30)disp, and E(30)exch-disp.
    • Frozen core implemented for all standard SAPT corrections.
    • Optional computation of E(1)elst 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 E(1)elst(CCSD). 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.
  2. Enhancements
    • New, much faster algorithm for the calculation of E(20)exch-disp—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.
  3. Bugfixes
    • Fixed a bug in MCBS calculations with GAMESS(US) interface utilizing out-of-core transformation. This bug resulted in wrong interaction energy.
    • The E(10)exch(S2) 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
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