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How to work with git. DIRAC Working Group Meetings. DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations. The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.am Dirac, the father of relativistic electronic structure theory. Get the latest DIRAC version here:. 2018-03-15 New paper: M. Pernpointner, L. Visscher and A. B. Trofimov:. J Chem. Theory Comput. 14 (2018) 1510 (electronic version). From left: Ha...

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How to work with git. DIRAC Working Group Meetings. DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations. The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.am Dirac, the father of relativistic electronic structure theory. Get the latest DIRAC version here:. 2018-03-15 New paper: M. Pernpointner, L. Visscher and A. B. Trofimov:. J Chem. Theory Comput. 14 (2018) 1510 (electronic version). From left: Ha...

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How to work with git. DIRAC Working Group Meetings. DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations. The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.am Dirac, the father of relativistic electronic structure theory. Get the latest DIRAC version here:. 2018-03-15 New paper: M. Pernpointner, L. Visscher and A. B. Trofimov:. J Chem. Theory Comput. 14 (2018) 1510 (electronic version). From left: Ha...

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diracprogram.org

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DIRAC: Main Page

http://www.diracprogram.org/doc/master_doxygen

DIRAC 17.alpha. Doxygen generated documentation of DIRAC source codes, see www.diracprogram.org. Generated on Sat Apr 8 2017 04:30:18 for DIRAC by .

2

Setting up DIRAC — DIRAC 13.3 documentation

http://www.diracprogram.org/doc/release-13

DIRAC 13.3 documentation. Linux, Unix, Mac. Do I need it? Running the test set. Example installations and run scripts:. Hyperion (SGI Altix ICE 8200; Toulouse). How to set the scratch directory. How to define an alternative MPI launcher. First steps in DIRAC territory. Howto uncontract basis sets. Basis sets for relativistic calculations. Restarting and multi-step jobs:. X2C and local X2C. Selecting a 2-component Hamiltonian other than X2C. Relativistic effective core potentials:. How to add new tests.

3

Setting up DIRAC — DIRAC 12.7 documentation

http://www.diracprogram.org/doc/release-12

DIRAC 12.7 documentation. Linux, Unix, Mac. Do I need it? Running the test set. Example installations and run scripts:. Hyperion (SGI Altix ICE 8200; Toulouse). How to set the scratch directory. First steps in DIRAC territory. Howto uncontract basis sets. Restarting and multi-step jobs:. Menu of 2-component Hamiltonians. Relativistic effective core potentials:. Calculation of NMR shieldings using simple magnetic balance. An introduction to complex reponse. Outdated tutorials (need update):.

4

Setting up DIRAC — DIRAC 15.0 documentation

http://www.diracprogram.org/doc/master

First steps in DIRAC territory. Linux, Unix, Mac. Do I need it? Running the test set. Example installations and run scripts:. How to set the scratch directory. How to define an alternative MPI launcher. First steps in DIRAC territory. Howto uncontract basis sets. Basis sets for relativistic calculations. SCF start guess :. Restarting and multi-step jobs:. X2C and local X2C. Selecting a 2-component Hamiltonian other than X2C. Relativistic effective core potentials:. An introduction to complex reponse.

5

Setting up DIRAC — DIRAC 14.2beta documentation

http://www.diracprogram.org/doc/release-14

DIRAC 14.2beta documentation. Linux, Unix, Mac. Do I need it? Running the test set. Example installations and run scripts:. Hyperion (SGI Altix ICE 8200; Toulouse). How to set the scratch directory. How to define an alternative MPI launcher. First steps in DIRAC territory. Howto uncontract basis sets. Basis sets for relativistic calculations. SCF start guess :. Restarting and multi-step jobs:. X2C and local X2C. Selecting a 2-component Hamiltonian other than X2C. Relativistic effective core potentials:.

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hpc.unt.edu

Software | UIT High-Performance Computing

http://hpc.unt.edu/software

Skip to main content. The following are codes that have been built and are maintained by the HPC Team. There is an RSS Feed available at https:/ hpc.unt.edu/softwareupdate. That will update anytime software is either added or updated on Talon2. If you would like to request a software program that is not listed below, please fill out our Software Request Form at https:/ hpc.unt.edu/software-requests. Filter by Research Area. Amber14 cuda-parallel, parallel, series. Tue, 2017-02-28 11:08. The Basic Local A...

rel-qchem.sav.sk

Links | ReSpect homepage

http://rel-qchem.sav.sk/links

Welcome to ReSpect, a quantum chemistry program for predicting molecular properties based on the four-component Dirac Hamiltonian. CCTC (Tromso, Oslo). NIST Computational Chemistry Comparison and Benchmark Database. Diatomic Spectral Database Holdings. European Theoretical Spectroscopy Facility. ICQC 2015 – Satellite Meeting:. New frontiers of relativistic quantum chemistry,. June 13-16, 2015, Beijing, China. 11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics.

ctcc.no

Software - CTCC

http://www.ctcc.no/software

The Centre for Theoretical. Quantum-chemistry program we are developing. The kernel of the Dalton2011 suite are two powerful molecular electronic structure programs, DALTON and LSDALTON. Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are ONLY available in the Dalton2011 suite. The program is distributed free of charge after signing a license agreement. The Gauge-Including M...

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Philosophy of Mathematics Education. Scroll down to content. Sherpa dwelling in Mount Mathematics. I am a mathematician. Investigating mathematics of quantum physics involving high symmetries. My specialty is index theory and Lie theory. I am also an educator. Teaching mathematics and statistics courses employing active-learning principles with emphasis on teamwork, professionalism, self-directed learning, and problem-solving skills. For my CV, please see my vita. My schedule for Fall 2017. 101 7th St SW.

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diracprogram.org

start [DIRAC]

How to work with git. DIRAC Working Group Meetings. DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations. The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.am Dirac, the father of relativistic electronic structure theory. Get the latest DIRAC version here:. 2018-03-15 New paper: M. Pernpointner, L. Visscher and A. B. Trofimov:. J Chem. Theory Comput. 14 (2018) 1510 (electronic version). From left: Ha...

diracproject.org

DIRAC

Jump to page content. Jump to bread-crumb navigation. Jump to navigation menue. Jump to global navigation of this university. DIRAC - Detection and Identification of Rare Audio-visual Cues. An EC 6th Framework Programme supported IST Integrated Project (01/2006-12/2010). The book, papers and presentation below provide a good introduction to the theory, algorithms and application domains (audio, visual, engineering, biology) considered in DIRAC:. DIRAC Project Final Activity Report. DIRAC conducted an ext...

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