The vibrational entropy term will differ between calculations done in gaussian and nwchem unless you use " grid xfine " in nwchem...
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622. Crude comparison of a simple frequency calculation in different computational packages
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 were...
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621. Very briefly: comparison of different hardware for a single G09 calculation
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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620. Very Short: Setting up ORCA (comp. chem.) on debian jessie
Nothing odd here, but providing instructions is never a bad idea. Note that ORCA is binaries only i.e. no source code . It's one reason ...
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Linux Familier Distribution
The most popular Linux Distribution: Debian Family System as Ubuntu SUSE Family System as OpenSUSE Fedora Family System as CentOS & RedH...
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Linux File System
Linux use the '/' Character to separate path unlike windows which use '/'. Linux does not have driver letters, Instead of th...
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619. Making libreoffice look a bit nicer
...and by the title I actually refer to making it look like MS office...we can discuss the merits or lack thereof of that, but not here and ...
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