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15 October 2015
624. Gaussian fails with "traps: l502.exe[12449] general protection ip:d75df7 sp:7f7de40dcce0 error:0 in l502.exe[400000+dc8000]" on i7-5820K
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Update: * The systems is rock solid with nwchem and ADF. Only G09 crashes * Gaussian has now released G09E, and the release notes say:...
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...
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