phoenix.chem.wisc.edu

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Welcome to the Phoenix Cluster wiki. Who can use Phoenix? Phoenix is a supercomputer facility maintained by the UW-Madison Department of Chemistry. Who can use Phoenix? Use of the cluster is reserved for educational and research use related to the UW-Madison Department of Chemistry. If you are member of the department performing research, collaborating with a member of the department, or enrolled in a class that uses Phoenix you are entitled to an account. Use of the default. Join the email list!

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ClusterWiki | phoenix.chem.wisc.edu Reviews

<META> DESCRIPTION

Welcome to the Phoenix Cluster wiki. Who can use Phoenix? Phoenix is a supercomputer facility maintained by the UW-Madison Department of Chemistry. Who can use Phoenix? Use of the cluster is reserved for educational and research use related to the UW-Madison Department of Chemistry. If you are member of the department performing research, collaborating with a member of the department, or enrolled in a class that uses Phoenix you are entitled to an account. Use of the default. Join the email list!

<META> KEYWORDS

1 main page

2 from clusterwiki

3 jump to navigation

4 contents

5 what is phoenix

6 requesting an account

7 cluster usage rate

8 connecting to phoenix

9 citing phoenix

10 and short

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ClusterWiki | phoenix.chem.wisc.edu Reviews

https://phoenix.chem.wisc.edu

Welcome to the Phoenix Cluster wiki. Who can use Phoenix? Phoenix is a supercomputer facility maintained by the UW-Madison Department of Chemistry. Who can use Phoenix? Use of the cluster is reserved for educational and research use related to the UW-Madison Department of Chemistry. If you are member of the department performing research, collaborating with a member of the department, or enrolled in a class that uses Phoenix you are entitled to an account. Use of the default. Join the email list!

INTERNAL PAGES

phoenix.chem.wisc.edu

1

VisualizationSoftware/Molden - ClusterWiki

http://phoenix.chem.wisc.edu/wiki/index.php/VisualizationSoftware/Molden

Molden : Gaussian Outputs. Molden is a visualization software for looking at molecules. Molden are many features, some of which are outlined here, and are explained in detail on the molden website. Currently Phoenix is running Molden5.0. GSchaftenaar and J.H. Noordik, "Molden: a pre- and post-processing program for molecular and electronic structures", J. Comput.-Aided Mol. Design, 14 (2000) 123-134. O H 1 0.97 H 1 0.97 2 118.00. O H 1 R1 H 1 R1 2 A1 R1 = 0.97 A1 = 118.00. Above is a zmat using variables.

2

Software/ORCA - ClusterWiki

http://phoenix.chem.wisc.edu/wiki/index.php/Software/ORCA

Version 2.8.0. To reference ORCA see the File:OrcaManual 2 8 0.final.pdf. Pages 11-23 for specific citations based on the calculation performing. My first ORCA calculation :-) #! HF SVP * xyz 0 1 C 0 0 0 O 0 0 1.13 *. Here we have 3 comment lines all beginning with # symbol. Next we have our routine line(s) where we have defined HF as our method and SVP as our basis set. Finally we have our CO molecule specified in xyz coordinates. Any Hartree-Fock or DFT model can be used here!

3

Software/MPQC - ClusterWiki

http://phoenix.chem.wisc.edu/wiki/index.php/Software/MPQC

Currently Phoenix is running MPQC2.3.1. Retrieved from " http:/ phoenix.chem.wisc.edu/wiki/index.php? This page was last modified on 2 May 2011, at 11:44. This page has been accessed 2,082 times.

4

Software/Gaussian - ClusterWiki

http://phoenix.chem.wisc.edu/wiki/index.php/Software/Gaussian

Natural Bond Orbital (NBO) Version 6.0. Submission Script for phoenix. Currently Phoenix is running Gaussian09.C.01. Mem=1000MB %NProcShared=2 #HF/STO-3G SP Comment line 0,1 O -0.0533920156 0.0000000000 -0.0413405155 H -0.0502486311 -0.0000000000 0.9200071213 H 0.8781214711 -0.0000000000 -0.2789994805. Next is the command line known as the route section. Here you input theoretical approach and any other key words. In this example, we are using Hartree-Fock method with the STO-3G basis set. We...Next is t...

5

QuantumChemistry/Bookshelf - ClusterWiki

http://phoenix.chem.wisc.edu/wiki/index.php/QuantumChemistry/Bookshelf

EMSL Basis Set Exchange. The author of Essentials of Computational Chemistry. Chris Cramer, is just starting to teach computational chemistry and is making video presentations of his lectures. Retrieved from " http:/ phoenix.chem.wisc.edu/wiki/index.php? This page was last modified on 7 February 2013, at 10:47. This page has been accessed 2,587 times.

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chem.wisc.edu

Facilities | UW Madison - Department of Chemistry

http://chem.wisc.edu/content/facilities

Skip to main content. Research and Internship Opportunities. On-Campus Recruiting - For Students. On-Campus Recruiting - For Employers. Posting Jobs/Internships on BuckyNet. Keck Laboratory for Biological Imaging. Keck Center for Chemical Genomics. Magnetic Resonance Facility (NMR/EPR). Chemistry Fast Copy Center. Departmental Computation and Instrumentation Facilities. Chemistry Network and Parallel Computing Center. Nuclear Magnetic Resonance Spectroscopy Laboratory. Madison, WI 53706.

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phoenix.chem.wisc.edu

ClusterWiki

Welcome to the Phoenix Cluster wiki. Who can use Phoenix? Phoenix is a supercomputer facility maintained by the UW-Madison Department of Chemistry. Who can use Phoenix? Use of the cluster is reserved for educational and research use related to the UW-Madison Department of Chemistry. If you are member of the department performing research, collaborating with a member of the department, or enrolled in a class that uses Phoenix you are entitled to an account. Use of the default. Join the email list!

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