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SHARC | Surface Hopping including Arbitrary Couplings developed by the González group

Surface Hopping including Arbitrary Couplings developed by the González group. The SHARC (Surface Hopping including ARbitrary Couplings) molecular dynamics program suite is a software package developed by the González group. In Vienna to study the excited-state dynamics of molecules. Learn more about the magic of SHARC…. We have an extensive manual, a tutorial and much more. Find out how to use SHARC…. Free for non-commercial and academic use. Get your personal copy of SHARC…. What can be improved?

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SHARC | Surface Hopping including Arbitrary Couplings developed by the González group | sharc-md.org Reviews

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Surface Hopping including Arbitrary Couplings developed by the González group. The SHARC (Surface Hopping including ARbitrary Couplings) molecular dynamics program suite is a software package developed by the González group. In Vienna to study the excited-state dynamics of molecules. Learn more about the magic of SHARC…. We have an extensive manual, a tutorial and much more. Find out how to use SHARC…. Free for non-commercial and academic use. Get your personal copy of SHARC…. What can be improved?

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SHARC | Surface Hopping including Arbitrary Couplings developed by the González group | sharc-md.org Reviews

https://sharc-md.org

Surface Hopping including Arbitrary Couplings developed by the González group. The SHARC (Surface Hopping including ARbitrary Couplings) molecular dynamics program suite is a software package developed by the González group. In Vienna to study the excited-state dynamics of molecules. Learn more about the magic of SHARC…. We have an extensive manual, a tutorial and much more. Find out how to use SHARC…. Free for non-commercial and academic use. Get your personal copy of SHARC…. What can be improved?

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marquetand.net

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Institut für Theoretische Chemie. Währinger Str. 17. Tel: 43 1 4277 - 52764. Fax: 43 1 4277 - 9527. Falls Sie an ab-initio-Molekulardynamik interessiert sind, können Sie auch die Seite sharc-md.org. Aktuelle Seite: . 2016 Dr. Philipp Marquetand.

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Institut für Theoretische Chemie. Währinger Str. 17. Tel: 43 1 4277 - 52764. Fax: 43 1 4277 - 9527. If you are interested in ab initio molecular dynamics, you can also have a look at sharc-md.org. You are here: . 2016 Dr. Philipp Marquetand.

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Institut für Theoretische Chemie. Währinger Str. 17. Tel: 43 1 4277 - 52764. Fax: 43 1 4277 - 9527. Institute of Theoretical Chemistry. Institute of Physical Chemistry. Friedrich Schiller University Jena. Ecole Normale Supérieure, Paris. Pôle de Physico-chimie théorique. Ab initio molecular dynamics software SHARC: sharc-md.org. You are here: . 2016 Dr. Philipp Marquetand.

chemical-quantum-images.blogspot.com

Chemical Quantum Images: Orbitals in Jmol

http://chemical-quantum-images.blogspot.com/2011/10/orbitals-in-jmol.html

Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Tuesday, 18 October 2011. Actually automatic plotting of orbitals in Jmol. Is even easier than in VMD, considering that Jmol can directly read the output of many major quantum chemical programs, or alternatively Molden format files. The only thing is that Jmol does not have all of its functionality easily available over a menu, so you should always have the scripting manual. It is even...

chemical-quantum-images.blogspot.com

Chemical Quantum Images: European PhD positions open

http://chemical-quantum-images.blogspot.com/2015/02/european-phd-positions-open.html

Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Monday, 16 February 2015. European PhD positions open. If anyone is interested: there are three PhD positions opening up in our group (back in Vienna). These are EU projects where half of the time will be spent in Vienna and the other half in either Pisa, Toulouse, or Madrid. To learn more, check out the Jobs page of the Gonzalez group. Subscribe to: Post Comments (Atom). Following Wer...

chemical-quantum-images.blogspot.com

Chemical Quantum Images: HOMO-LUMO gaps and excitation energies

http://chemical-quantum-images.blogspot.com/2013/06/why-is-homo-lumo-gap-not-good-guess-of.html

Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Saturday, 8 June 2013. HOMO-LUMO gaps and excitation energies. Why is the HOMO-LUMO gap not a good guess of the excitation energy? The Hartree-Fock energy in terms of the occupied MOs (indexed i,j) of the neutral system is given by. If we remove an electron out of orbital k (for example the HOMO but this holds for any occupied orbital), the new total energy becomes. Since the Coulomb i...

chemical-quantum-images.blogspot.com

Chemical Quantum Images: The 4-Hour Scientist

http://chemical-quantum-images.blogspot.com/2015/04/the-4-hour-scientist.html

Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Friday, 24 April 2015. Tim Ferris' 4-Hour Workweek. Not even the number of papers is a good measure for personal success as a scientist. Anyway, whether your goals are to have more free time, to spend time with your family, to train for a sports event, or if you are really just trying to boost your publication list, here are some tips as inspired by the book. I would argue that focusin...

chemical-quantum-images.blogspot.com

Chemical Quantum Images: Oscillator strengths

http://chemical-quantum-images.blogspot.com/2013/12/oscillator-strengths.html

Molecular Graphics and Theoretical Chemistry -. If you have a question or if you like it, feel free to leave a message . Tuesday, 17 December 2013. What is the physical significance of the oscillator strength? Following Werner Kuhn's arguments (e.g. in this paper. In other words, the oscillator strength counts how much of the total oscillating potential is used for a specific transition. If there are more electrons available to oscillate, then the transition strength increases. Where the vector r. In par...

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sharc-md.org

SHARC | Surface Hopping including Arbitrary Couplings developed by the González group

Surface Hopping including Arbitrary Couplings developed by the González group. The SHARC (Surface Hopping including ARbitrary Couplings) molecular dynamics program suite is a software package developed by the González group. In Vienna to study the excited-state dynamics of molecules. Learn more about the magic of SHARC…. We have an extensive manual, a tutorial and much more. Find out how to use SHARC…. Free for non-commercial and academic use. Get your personal copy of SHARC…. What can be improved?

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