Beta5 — July 2013

  • Wednesday, Jul 3, 2013



Release Notes

RN at GitHub link much better formatted than below.

Advertised Version: 4.0b5 Continuous Version: 1.0b5 Release Date: 3 Jul 2013 Documentation: Availability: Public, Sourceforge source, Autotools build, No binary

This release adds a little additional functionality, fixes several bugs, improves the installation process and the documentation, and adds a couple of new built-in databases. It also includes some work-in-progress that will lead to improvements in the next release.

The Beta5 release includes the latest accomplishments:

  • WARNING: Double hybrids like B2PLYP are not having their total energies printed to the output file. This is fixed in future versions. In Beta5 you can simply work around this problem by saving the total energy in a variable and printing it, like this: etot = energy('b2plyp'); print etot
  • WARNING: There has been a name change in the PSI4 Python driver to replace PsiMod with psi4. This change will prevent PSI4 from running if you have any reference to PsiMod in your input files or in a .psi4rc file. If you get any error complaining about one of those words, immediately check your .psi4rc or .psirc files and rename any PsiMod to psi4.
  • Standardize psi variable naming for mp2 modules
  • Add capability to compute frequencies by finite difference of energies in embarrasingly parallel fashion
  • Fix problem in database wrapper where named subsets (other than small/large) wouldn’t run
  • Fix problem with computing multiplicity in database with fragmented open-shell molecules
  • Allow more complex model chemistries through cbs() wrapper. Add alias for Wes Allen’s focal point analysis
  • Alias sherrillgroup_gold_standard renamed to sherrill_gold_standard
  • Make cbs() wrapper work with MRCC interface
  • CC code can now be used to compute energies with applied external field. Charges must be set up using the QM/MM module.
  • DF-CC code now uses two sets of 3-index integrals: one for building the Fock matrix and one for all other ERI’s
  • Implementation of libefp is in progress
  • Improved documentation of CC codes
  • Improved handling of certain out-of-core contractions in CC code
  • Added HTR40 database of hydrogen transfer reactions
  • Partial fix to fallback to non-DF SCF when DF basis not available
  • Allows PSI4 to be run interactively
  • Updated naming of external files such as MOLDEN files
  • Initial work to make PSI4 work with cmake
  • Some changes to make more compatible with C++11
  • Allow user-specified fixed geometry coordinates