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psicode.org

Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/panache.php

PArallel Numerical Approximations in CHEmistry (PANACHE). The PANACHE project seeks to provide next-generation numerical methods in reusable software components that will be accessible by multiple software packages. Implemented methods include Density Fitting and Cholesky Decomposition. The library can be used from new or existing C, C , or Fortran code. The code can utilize parallelization via OpenMP and, experimentally, MPI via Cyclops.

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Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/timeline.php

Subscribe to the Psi4 commit log. 3 weeks ago [ce36c07] by Lori A. Burns:. Fix partial freq by analytic hessian. elaborate xtpl syntax for X d basis sets. 3 weeks ago [ce36c07] by Lori A. Burns:. Fix partial freq by analytic hessian. elaborate xtpl syntax for X d basis sets. 4 weeks ago [979742c] by Andy Simmonett:. Added small manual section describing grid properties, which also updated many samples. 4 weeks ago [979742c] by Andy Simmonett:. 4 weeks ago [1eb5a6e] by Andy Simmonett:. 5 weeks ago [f01f7f...

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Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/history.php

After the Schaefer group moved to the University of Georgia. Curt Janssen and Ed Seidl ported the package to UNIX and started converting the package from Fortran to C. Psi2. Featured coupled-cluster codes developed by Curt Janssen, Gustavo Scuseria, and others, and the INTDER vibrational analysis and derivative transformation program by Wesley Allen. Was released free of charge under an open-source license. Began around 2009. Psi4. Interface to the WebMO. Especially important is the LIBMINTS library whic...

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Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/developers.php

At the University of Georgia. Rollin A. King. At Florida State University. At City University of New York. At Hacettepe University, Ankara, Turkey. Edward F. Valeev. At the University of Georgia. At the National Institutes of Health. Top github contributors, 2016:. Lori Burns at Georgia Tech. Daniel Smith at Georgia Tech. Ugur Bozkaya at Hacettepe University. Jerome Gonthier at Georgia Tech. Andy Simmonett at NIH. Justin Turney at UGA. Ryan Richard at Georgia Tech. Andrew James at Virginia Tech.

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Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/release_notes.php

Note: We now provide Linux binary snapshots of the latest development version, and this is recommended for most users. See here. Changes Since Last Stable Release. Created binary distribution of Psi4 for users. New cmake build system for developers. In progress] Added Ability to call CFOUR from Psi4. In progress] Added EFP energies added via libEFP. In progress] Added PCM implicit solvent added for SCF. In progress] Added quadratically convergent SCF algorithm for DF-RHF and DF-UHF. Added command-line ar...

psicode.org

Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/news.php

Ryan Richard will give a talk on the Pulsar project and interfacing it to Psi4. As part of the symposium on Emerging Technologies in Computational Chemistry at the Fall National ACS meeting in Philadelphia. 10 is now available! Lead developers Lori Burns and Daniel Smith gave talks at the SciPy 2016 conference: Psi4. A Case Study on Modernizing and Modularizing Quantum Chemsitry with Python and C. And QCDB Database Tools for Managing and Harmonizing Quantum Chemistry. A Psi4 Developers' Worskshop. The Pr...

psicode.org

Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/index.php

The 10 release contains new features, even more ehancements to user-friendliness and workflow automation, and new access to Wavefunction objects to perform custom computations ( Downloads and Release Notes. Psi4 Developers' Workshop 2015. Ryan Richard will give a talk on Sunday, August 21 from 3:15-3:45pm in the Emerging Technologies in Computational Chemistry symposium at ACS. 3 weeks ago by Lori A. Burns:. Fix partial freq by analytic hessian. elaborate xtpl syntax for X d basis sets.

psicode.org

Psi4: Open-Source Quantum Chemistry

http://www.psicode.org/labs.php

Education: Computational Labs Using Free Software. Computational chemistry is an increasingly important part of modern research, and yet it is often not part of the typical undergraduate or graduate curriculum. Fortunately, the availability of free software like PSI4 and WebMO. Lowers the barrier to introducing computational chemistry laboratory modules. The labs below were created using only free software and are available for use in your classes. Installation and Setup Guide. In order to gain a better ...

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Introduction — Psi4 [1.0.54 8d4cec3] Docs

http://www.psicode.org/psi4manual/master/introduction.html

Psi4 [1.0.54 8d4cec3]. Provides a wide variety of quantum chemical methods using state-of-the-art numerical methods and algorithms. Several parts of the code feature shared-memory parallelization to run efficiently on multi-core machines (see Sec. Threading. An advanced parser written in Python allows the user input to have a very simple style for routine computations, but it can also automate very complex tasks with ease. With many functionals available. Density fitting is ubiquitous in Psi4. Also intro...