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Psi4: Open-Source Quantum Chemistry

A preview of the Psi4. Code and its capabilities has been published online in Wiley Interdisciplinary Reviews: Computational Molecular Science. (DOI: 10.1002/wcms.93. Linux) now available of the nightly development version. Introducing the PANACHE Project. Open-Source Lab Manual for Computational Chemistry. How to use free software (including Psi4. To introduce computational chemistry into your classroom. 33 hours ago by Robert McGibbon:. 33 hours ago by Robert McGibbon:. Prof Steven Wheeler, Texas A&M.

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Psi4: Open-Source Quantum Chemistry | psicode.org Reviews

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A preview of the Psi4. Code and its capabilities has been published online in Wiley Interdisciplinary Reviews: Computational Molecular Science. (DOI: 10.1002/wcms.93. Linux) now available of the nightly development version. Introducing the PANACHE Project. Open-Source Lab Manual for Computational Chemistry. How to use free software (including Psi4. To introduce computational chemistry into your classroom. 33 hours ago by Robert McGibbon:. 33 hours ago by Robert McGibbon:. Prof Steven Wheeler, Texas A&M.

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3 developers

4 downloads

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6 contacts

7 history

8 release notes

9 wiley interdisciplinary reviews

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Psi4: Open-Source Quantum Chemistry | psicode.org Reviews

https://psicode.org

A preview of the Psi4. Code and its capabilities has been published online in Wiley Interdisciplinary Reviews: Computational Molecular Science. (DOI: 10.1002/wcms.93. Linux) now available of the nightly development version. Introducing the PANACHE Project. Open-Source Lab Manual for Computational Chemistry. How to use free software (including Psi4. To introduce computational chemistry into your classroom. 33 hours ago by Robert McGibbon:. 33 hours ago by Robert McGibbon:. Prof Steven Wheeler, Texas A&M.

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forum.psicode.org

Psi4 – Open-Source Quantum Chemistry

INTERNAL PAGES

psicode.org

1

Programmers’ Manual — Psi4 [1.0.54 8d4cec3] Docs

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

Psi4 [1.0.54 8d4cec3]. Installation and Runtime Configuration. Compiling and Installing from Source. Scratch Files and Elementary Restart. Basic Input File Structure. Running a Basic Hartree–Fock Calculation. Geometry Optimization and Vibrational Frequency Analysis. Analysis of Intermolecular Interactions. Potential Surface Scans and Counterpoise Correction Made Easy with Psithon. Psithon: Structuring an Input File. Molecule and Geometry Specification. Theoretical Methods: SCF to FCI. Interface to Molden,.

2

Binary Distribution — Psi4 [1.0.54 8d4cec3] Docs

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

Psi4 [1.0.54 8d4cec3]. Installation and Runtime Configuration. Is available as a pre-compiled binary for Linux and Mac architectures through Continuum Analytics. The company that produces Anaconda Python. A full-fledged scientific python environment with package manager conda. And, more particularly, Miniconda. A lightweight python distribution with same package manger conda. Some nice features for us:. Cross-platform (Linux only at present). No root, administrator, or sudo access required. Curl -o http:...

3

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.

4

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...

5

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...

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cfisuc.fis.uc.pt

Center for Physics of the University of Coimbra

http://cfisuc.fis.uc.pt/links.php

EMSL Basis Set Exchange.

trac.ins.uni-bonn.de

MoleCuilder

https://trac.ins.uni-bonn.de/projects/molecuilder

Molecuilder is meant as the end to all those pesky little perl and python scripts - at least for creating molecular configurations to be used in the context of quantum mechanical calculations and molecular dynamics simulations. It parses xyz, xml, pcp,. There are numerous unit tests that check on each basic functionality, there is an extensive testsuite for each of the above described. Ie executing make check will (hopefully) not give you only added trust but also an idea of what all can be done. Somethi...

cfc.fis.uc.pt

Center for Computational Physics

http://cfc.fis.uc.pt/links.php

EMSL Basis Set Exchange.

nbo6.chem.wisc.edu

NATURAL BOND ORBITAL

http://nbo6.chem.wisc.edu/affil_css.htm

The nature of the chemical bond is the problem at the heart of all chemistry." -Bryce Crawford. INFO FOR ESS PROGRAM DEVELOPERS. NBO6 is based on a message-passing protocol that allows free-standing ESS and NBO6 binaries to communicate and perform complex ESS/NBO6 "cooperative binary-pair" tasks. The NBO Team can provide the necessary snippets of template fortran freeware (and other technical assistance, as required) that allow your ESS program to begin interacting with an accessible NBO6 program. ESS ca...

vigyaancd.org

VigyaanCD.org Chemistry software page

http://www.vigyaancd.org/chem.html

An interactive program for molecular mechanics and quantum-mechanical calculations. Friendly GUI. More. Molecular viewer. More. The Massively Parallel Quantum Chemistry Program. More. Converts between different file formats for computational chemistry applications More. Quantum chemistry package. More. Molecular visualization program More. 2-D molecule drawing program More. Http:/ www.uku.fi/ thassine/ghemical/. Http:/ jmol.sourceforge.net/. Second order open shell perturbation theory (OPT2[2]) and Z-ave...

aevaughn.wordpress.com

UGA Graduate School | A Motley of Essays:

https://aevaughn.wordpress.com/2008/03/13/uga-graduate-school

A Motley of Essays:. Christianity, Politics, Chemistry, Open Source, Life. Posted March 13, 2008. Anyways, so I had a great time at GaTech meeting Dr. Sherrill! Http:/ www.psicode.org. Http:/ www.q-chem.com. Http:/ www.ccc.uga.edu. Laquo; Book Review: Federalists and Antifederalists, The Debate Over the Ratification of the Constitution. The Mathematician’s Brain: A Personal Tour through the Essentials of Mathematics and Some of the Great Minds Behind Them by David Ruelle ». Leave a Reply Cancel reply.

crawford.chem.vt.edu

The Crawford Lab @ Virginia Tech: Publications

http://www.crawford.chem.vt.edu/pubs.html

High-Accuracy Quantum Chemistry and Chiroptical Properties. TD Crawford, in Comprehensive Chiroptical Spectroscopy. N Berova, K. Nakanishi, R. Woody, and P. Polavarapu, eds., Wiley and Sons, vol. 1, pp. 675-697, 2012. Electronically Excited States in Interstellar Chemistry. RC Fortenberry and T.D. Crawford, in Ann. Rep. Comp. Chem. 195-214 (2011). ( doi:. Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules. Calculation of Molecular Chiroptical Properties. In press. ( doi:.

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Psi4: Open-Source Quantum Chemistry

A preview of the Psi4. Code and its capabilities has been published online in Wiley Interdisciplinary Reviews: Computational Molecular Science. (DOI: 10.1002/wcms.93. Linux) now available of the nightly development version. Introducing the PANACHE Project. Open-Source Lab Manual for Computational Chemistry. How to use free software (including Psi4. To introduce computational chemistry into your classroom. 33 hours ago by Robert McGibbon:. 33 hours ago by Robert McGibbon:. Prof Steven Wheeler, Texas A&M.

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