Beta5, 2013-07-03

Advertised Version: 4.0b5
Continuous Version: 1.0b5
Release Date: 3 Jul 2013
Documentation: http://psicode.org/psi4manual/4.0b5/
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

Beta4, 2013-04-07

Advertised Version: 4.0b4
Continuous Version: 1.0b4
Release Date: 7 Apr 2013
Documentation: http://psicode.org/psi4manual/4.0b4/
Availability: Public, Sourceforge source, Autotools build, No binary

The first public beta release 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.

The Beta4 release is the first public version. The latest accomplishments are:

• Frozen Natural orbital CCSD(T) code available
• RHF MP4, QCISD(T), and G2 features added
• dlDF-D available
• 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.
• Production-level DF-MP2 code working with RHF, UHF, ROHF references
• ADC(2) propagator code working
• CC gradients, CC response, CI energies, MP(n) energies, ZAPT(n) energies, EOM-CC excitation energies, CC3 energies working
• Extremely efficient, threaded SAPT code completed
• User-friendly interface to Kallay's MRCC code
• Interface to PubChem to allow chemical names in lieu of coordinates in molecule inputs

Beta3, 2012-10-23

Advertised Version: 4.0b3
Continuous Version: 1.0b3
Release Date: 23 Oct 2012
Documentation: http://psicode.org/psi4manual/4.0b3/
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

Beta2, 2012-05-06

Advertised Version: 4.0b2
Continuous Version: 1.0b2
Release Date: 6 May 2012
Documentation: http://psicode.org/psi4manual/4.0b2/
Availability: Private, No Sourceforge source, Autotools build, No binary

The Beta2 release 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 psi4depend-v2.sh, which was only intended for machines that had very few of the relevant dependencies installed (unusual case).

Beta1, 2012-02-02

Advertised Version: 4.0b1
Continuous Version: 1.0b1
Release Date: 2 Feb 2012
Documentation: None
Availability: Private, No Sourceforge source, Autotools build, No binary

1.0, 2016-07-04

Advertised Version: 1.0
Continuous Version: 1.0
Release Date: 4 Jul 2016
Documentation: http://psicode.org/psi4manual/1.0.0/
Availability: Public, GitHub source, CMake build, Conda binary installers

Psi4 1.0 Release Notes

Psi4 is, in many ways, a whole new package compared to Psi3. While some libraries and modules remain the same, the majority of the code has been rewritten from scratch based on a powerful set of new libraries written
in C++. A totally new Python front-end makes Psi4 incredibly user-friendly and automates many common tasks such as basis set extrapolation, composite methods, running the same computation on every molecule in a test set, etc. Density-functional theory, absent in Psi3, is quite efficient in Psi4, with many functionals available. Density fitting is ubiquitous in Psi4, leading to some of the most efficient MP2 and CCSD(T) code available. Psi4 also introduces extensive, powerful features for energy component analysis of non-covalent interactions via symmetry-adapted perturbation theory. Orbital-optimized versions of perturbation theory and coupled-cluster methods, and their analytic gradients, have also been added. Through external libraries, Psi4 gains access to implicit solvent (PCM) capabilities, density-matrix renormalization group CI, effective fragment potentials, Grimme dispersion corrections, Stone's distributed multipole analysis, and high-order coupled-cluster theory.

Relative to the Beta5 release, the 1.0 Release (7/4/2016) includes a substantial update of the driver and how information is passed between Psi4 modules. The driver is now capable of fully automating energies and optimizations of composite methods (e.g., CBS extrapolated MP2). Modules are now able to return a Wavefunction object that can be manipulated or used as input to another module (e.g., to write out natural orbitals or use those instead of Hartree-Fock orbitals in the next module). Numerous density-fitted perturbation theory and coupled-cluster methods and their analytic gradients have been added.

User improvements

• Created binary distribution of Psi4 for users
• Automatic extrapolations at the driver layer: energy('MP2/aug-cc-pv[D,T]Z'), optimize('SCF/cc-pV[D,T,Q]Z')
• New N-Body wrapper capable of computing non-CP, CP, and VMFC energies and gradients. The cp wrapper has been deprecated and CP can now be called as an optional argument to an energy call: energy('SCF/cc-pVDZ', bsse_type='CP')
• More sophisticated user input for one-electron property analysis; the properties call now has a uniform interface for SCF, DFT, MP2, CI, MCSCF methods
• More user-friendly error checking: If the user specifies an unknown keyword, the program will print that this keyword is unknown and will suggest possible alternatives that are close in spelling
• Added code to output cube files for orbitals, densities, etc.
• Added automatic defaults for auxiliary basis sets
• Improvements to the reporting of SAPT summary information, and enhancements to obtain SAPT methods reported in doi: 10.1063/1.4867135.
• Added command-line arguments -l to specify PSIDATADIR (for developers) and -s to specify location of scratch directories (overrides PSI_SCRATCH)
• Added GUESS_MIX keyword to UHF/UKS to generate broken-symmetry guesses
• Added STO-3G, 3-21G, and def2 basis sets through radon

Infrastructure improvements

• New cmake build system for developers
• The Wavefunction object is now returnable for all Psi4 methods; it can be passed to other methods or directly manipulated
• The MOLDEN writer now accepts density matrices for writing natural orbitals
• Internal upgrades to the direct product decomposition library, libdpd, especially regarding density fitting
• All code improvements now go through a review process on github.com/psi4/psi4 in addition to a continuous integration server to ensure code quality

New methods

• Added quadratic convergence algorithms for RHF, UHF, ROHF
• Added conventional and density-fitted CASSCF and RASSCF energies
• Added X2C scalar relativistic corrections
• Added QM/MM computations with MM point charges: energies and gradients
• Added UHF/UHF stability analysis for non-PK integrals
• Added density cumulant functional theory methods DC-12, ODC-12, and ODC-13
• Added CCD treatment of dispersion in SAPT
• Added density-fitted and Cholesky-decomposed orbital-optimized MP2
• Added DF-MP3 and DF-MP2.5 energies and gradients (RHF, UHF, or optimized orbitals)
• Added DF-CCD and DF-CCSD gradients (RHF)
• Added DF-LCCD energy and gradient (RHF, UHF, or optimized orbitals)
• Added DF-Lambda-CCSD(T) energy
• Added distrubted computation of Hessian by finite difference of gradients

Geometry optimization

• Improved support for frozen coordinates and fixed coordinates
• Dynamic level algorithm tries increasingly robust optimization approaches for difficult systems
• Added Cartesian coordinate optimizations
• Ability to freeze selected Cartesian coordinates
• Added iterative, restricted-step method to RFO geometry optimizations
• Added delocalized internal coordinate optimizations

External features

• Added EFP energies added via libEFP
• Added PCM implicit solvent for SCF via the PCMSolver library
• Added interface to DMRG-CI and DMRG-SCF code in CheMPS2
• Added interface to Stone's Distributed Multipole Analysis program GDMA
• Added code to do potential energy scans via the WebMO interface

Performance optimization

• Sped up integrals computation by optimizing libmints layer
• The PK JK builder has received significant performance improvements
• SAD guess has been improved dramatically, now default for all RHF computations

Bug fixes

• Various bug fixes and improvements to optimizer and IRC code
• Fixed a bug with DF-K in systems with only one occupied orbital
• Fixed an integer overflow bug in DF-CCSD(T)
• Fixed modules that crashed when not finding full integral files available (because DF-HF was run instead of conventional HF)
• Fixed problem with double hybrid DFT total energies not being printed
• Fixed crash caused by changing number of MO's during optimization (changes in number of MO's dropped due to linear dependencies)
• Fixed an orientation bug in distributed Hessian by finite difference of energies
• Innumerable additional bug fixes and tweaks