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Rafał Bachorz ›

All functionals supporting escf in bash script. Sunday, February 2, 2014. Simple, but sometimes can help. If you are going to prepare the Turbomole control. Files with all functionals supporting electronic excited state calculation – use sed tool in bash script. It is assumed that control.template file contains the pbe0. Functional. In the 5th line there is a submission to the queuing system realized by other scripts (TMOLE submit and TMOLE commands). Friday, December 28, 2012. Thursday, December 20, 2012.

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All functionals supporting escf in bash script. Sunday, February 2, 2014. Simple, but sometimes can help. If you are going to prepare the Turbomole control. Files with all functionals supporting electronic excited state calculation – use sed tool in bash script. It is assumed that control.template file contains the pbe0. Functional. In the 5th line there is a submission to the queuing system realized by other scripts (TMOLE submit and TMOLE commands). Friday, December 28, 2012. Thursday, December 20, 2012.

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3 curriculum vitae

4 papers

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9 quantum chemistry

10 energy conversion factors

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All functionals supporting escf in bash script. Sunday, February 2, 2014. Simple, but sometimes can help. If you are going to prepare the Turbomole control. Files with all functionals supporting electronic excited state calculation – use sed tool in bash script. It is assumed that control.template file contains the pbe0. Functional. In the 5th line there is a submission to the queuing system realized by other scripts (TMOLE submit and TMOLE commands). Friday, December 28, 2012. Thursday, December 20, 2012.

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Rafał Bachorz › Calculations with Turbomole 1

http://bachorz.eu/WoPr3/calculations-with-turbomole

Calculations with Turbomole 1. Below I want to show short guide related to the usage of quantum chemistry package: Turbomole. First thing is to appropriately set up environmental variables. To do this just go to your Turbomole directory and type:. Now you are ready to execute any of Turbomole programs/scripts. You can easily check it by typing:. Geometry in the xyz format &. Starting from the beginnig we have the following commands:. A coord – get the geometry from the coord file. Or leave a trackback.

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Rafał Bachorz › science

http://bachorz.eu/WoPr3/category/science

Calculations with Turbomole 1. Thursday, December 20, 2012. Below I want to show short guide related to the usage of quantum chemistry package: Turbomole. First thing is to appropriately set up environmental variables. To do this just go to your Turbomole directory and type: $ source Config turbo env Now you are ready to execute any of Turbomole programs/scripts. You can easily check it by [.].

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Rafał Bachorz › Python

http://bachorz.eu/WoPr3/python

Python and sqlite3, 1: tutaj. Python and sqlite3, 2:. Embedding matplotlib in tkinter GUI: tutaj. Presentation about tkinter: tutaj. Legend documentation: http:/ matplotlib.org/api/pyplot api.html#matplotlib.pyplot.legend.

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Rafał Bachorz › Awk

http://bachorz.eu/WoPr3/scripting/awk

HANDY ONE-LINE SCRIPTS FOR AWK 30 April 2008. Compiled by Eric Pement – eric [at] pement.org version 0.27. Latest version of this file (in English) is usually at:. Http:/ www.pement.org/awk/awk1line.txt. This file will also be available in other languages:. Chinese – http:/ ximix.org/translation/awk1line zh-CN.txt. Unix: awk ‘/pattern/ {print “$1″}’ # standard Unix shells. DOS/Win: awk ‘/pattern/ {print “$1″}’ # compiled with DJGPP, Cygwin. Protect the redirection arrows (. Nor do they protect pipes .

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maciejharanczyk.info

Maciej Haranczyk - Webpage

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Institutions, departments and research groups:. Lawrence Berkeley National Laboratory. The University of Sheffield. The University of Gdansk. University of Southern California. Collaborators, Advisors and Friends:. Daniel T. Chang.

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Rafał Bachorz ›

All functionals supporting escf in bash script. Sunday, February 2, 2014. Simple, but sometimes can help. If you are going to prepare the Turbomole control. Files with all functionals supporting electronic excited state calculation – use sed tool in bash script. It is assumed that control.template file contains the pbe0. Functional. In the 5th line there is a submission to the queuing system realized by other scripts (TMOLE submit and TMOLE commands). Friday, December 28, 2012. Thursday, December 20, 2012.

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