Beta3 — Oct 2012

  • Tuesday, Oct 23, 2012



Release Notes

Advertised Version: 4.0b3 Continuous Version: 1.0b3 Release Date: 23 Oct 2012 Documentation: Availability: Private, No Sourceforge source, Autotools build, No binary

This version of PSI contains the following features: Hartree-Fock, DFT, MP2, CI, CC, PSIMRCC, ADC(2), SAPT, DCFT, and optimized-orbital MP2 and MP3. Density-fitting is available for Hartree-Fock, DFT, MP2, and SAPT, and is much faster than the conventional algorithms. Most popular functionals are available, but only M05 and M05-2X are available among meta-GGA’s. DFT gradients have not been tested extensively yet. We recommend linking to a threaded BLAS library and running with multiple threads. Intel’s MKL library works particularly well in this regard.

The Beta3 release contains many enhancements and bug fixes. Among them are:

  • More appropriate default values for convergence criteria and grids should speed up computations
  • Density-fitting is now turned on by default when it is available, resulting in much, much faster computations
  • dlDF+D and support for double-hybrids now available
  • Utilizes Grimme’s DFTD3 program if present to enable -D3 corrections
  • Fixes a problem with optimizations using Z-matrices
  • Use analytic gradients by default when they are available