What's new


SAPT2016.1 released

2016-12-24

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

2013-08-06

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

2012-12-31

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

2009-07-31

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

SAPT2008.1 released

2008-11-12

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

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.

  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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New webpage design

2006-09-22

The SAPT webpage has been updated to take advantage from Cascading Style Sheets available in all modern browsers.

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