Package: psi4-step
SEAMM Psi4 Plug-inA SEAMM plug-in to setup, run and analyze quantum chemistry
calculations using Psi4.Free software: BSD-3-ClauseDocumentation:https://molssi-seamm.github.io/psi4_step/index.htmlCode:https://github.com/molssi-seamm/psi4_stepFeaturesAbout 100 methods supported, including HF, DFT, coupled-cluster, CI
and MCSCFAbout DFT functionals supported.Wide range of basis sets.Single-point energy.Geometry optimization.Second derivatives of the energy.Results can be stored in flowchart variables ortables.AcknowledgementsThis package was created withCookiecutterand themolssi-seamm/cookiecutter-seamm-pluginproject template.Developed by the Molecular Sciences Software Institute (MolSSI),
which receives funding from theNational Science Foundationunder
award OAC-1547580 and CHE-2136142.History2024.1.11 – Changes to allow running in containers.Moved to the new executor and ensured it still runs directly.Fixed bugs in printing the summary output.2023.8.23 – Fix for installation of Psi4Psi4 is now available on CondaForge, so install from there if requested.Psi4 crashes if asked to optimize and atom, so change to doing a single point
energy is optimization is requested for and atom.2023.8.22 – Enhancement of orbital plotsAdded structure to the orbital plotsFixed a bug if the default number of cores was not ‘available’2023.6.4 – EnhancementsAdded thermochemistry substep to compute the vibrational and other corrections for
thermochemistry.Added ability to create .cube files for plotting the density and orbitals.2023.2.21 – Added control over SCF convergenceAble to set convergence criteria.Options for damping. level shifting and second-order SCFSet default for number of steps for optimization to 6*nAtoms to
make it more explicit.2023.2.17 – Checking more thoroughly for errors in Psi4Check and throw errors for various issues when running Psi4, including whenever it
does not complete successfully according to the output.2023.2.16.1 – OptKing will not die!!!Yet another part needed to be removed.2023.2.16 – Thoroughly removing calls to OptKingOptKing is causing compatibility issues, and is not currently being used in the
Python, so am temporarily removing it.2023.1.23 (23 January 2023)Corrected bugs, including if no dispersion term requestedAdded preliminary version of accelerated optimization using
MOPAC for Hessians, etc. May not fully work at the moment.Updated documentation theme and structure to match new style.2022.11.18 – Added total charge and multiplicity to Psi4 input2021.2.11 (11 February 2021)Updated the README file to give a better description.Updated the short description in setup.py to work with the new installer.Added keywords for better searchability.2021.2.4 (4 February 2021)Updated for compatibility with the new system classes in MolSystem
2021.2.2 release.2020.12.5 (5 December 2020)Internal: switching CI from TravisCI to GitHub Actions, and in the
process moving documentation from ReadTheDocs to GitHub Pages where
it is consolidated with the main SEAMM documentation.2020.11.2 (2 November 2020)Updated to be compatible with the new command-line argument
handling.2020.9.28 (28 September 2020)Improved handling of resultsSelection depends on both calculation and method.Arrays can be stored in variables (but not tables!).Multipoles gathered as arrays rather than a large number of scalars.2020.8.1 (1 August 2020)Fixed minor bugs.2020.7.3 (24 July 2020)Added control options for number of threads and amount of memory to
use.2020.7.2 (23 July 2020)First pass at specifying number of threads and amount of memory.2020.7.1 (23 July 2020)Added substep for optimization.2020.7.0 (21 July 2020)First release on PyPI of initial working version.