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Downloads of Psi4 will shortly be available through sourceforge.

Beta4 Release Notes

The first public beta release (4/7/13) includes all-new, very efficient density-fitted, shared-memory parallel code for Hartree-Fock, DFT, and MP2, and symmetry-adapted perturbation theory (SAPT). We also add new code for MP4, QCISD(T), and G2. New modules performing frozen natural orbital coupled-cluster have been added. Previous PSI3 functionality for coupled-cluster energies and properties, and arbitrary-order CI and MBPT energies is also available. A completely new, very user-friendly input format has been implemented, and it can be (optionally) mixed with Python to allow automation of very complex tasks with simple input files. Built-in routines to handle counterpoise correction and basis set extrapolation are included.

  • Frozen Natural orbital CCSD(T) code available
  • RHF MP4, QCISD(T), and G2 features added
  • Interface to WebMO completed
  • General framework for double-hybrid functionals, with several added such as B2PLYP
  • More efficient Density Cumulant Functional Theory (DCFT) code with analytic gradients working
  • Production-level DFT code implemented for GGA, LRC, and Meta functionals. TDDFT coming soon!
  • Production-level DF-MP2 code working with RHF, UHF, ROHF references

Beta3 Release Notes

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 (10/23/12) 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

Beta2 Release Notes

The Beta2 release (5/6/12) fixes the following bugs reported by beta testers:

  • Boost library compilation inside PSI4 now uses the user's PYTHON environmental variable, to help avoid the situation where one version of Python is used for Boost, and another for PSI4, leading to linker errors.
  • Problems were encountered when compiling with versions of OpenMP older than version 3. Code specific to OpenMP 3 has been removed. The code should now compile with OpenMP 2.
  • User manual has been updated to remove mention of dependency script, which was only intended for machines that had very few of the relevant dependencies installed (unusual case).