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28 August 2015
623. Comparing frequency calculations in G09 and NWChem -- the importance of grid density
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The vibrational entropy term will differ between calculations done in gaussian and nwchem unless you use " grid xfine " in nwchem...
21 August 2015
622. Crude comparison of a simple frequency calculation in different computational packages
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I've given the input files at the bottom of the post. The job is a simple benzene frequency calculation at PBE0/def2-tzvp. The jobs we...
4 comments:
17 August 2015
621. Very briefly: comparison of different hardware for a single G09 calculation
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And another update: * I've set up an Amazon EC2/AWS instance and have done some benchmarking there too: http://verahill.blogspot.com.au...
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