| 3:04:55 PM PDT - Fri, Jul 6th 2012 |
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Hello,
I would like to run some high-accuracy calculations on small molecules (two or three atoms) with up to ~10 electrons. I am considering using the CCSDTQ code available in Nwchem (I am not currently a Nwchem user). I am looking for any time/memory benchmarks for the CCSDTQ code; at the moment I am using the MRCC code by M. Kallay but, 1), it is not parallel, 2), in many situations is very, very input/output time-limited and 3), the scaling with basis set size I empirically observe is higher than what it could be in optimal cases (e.g., time scales as N^10 for a 10-electron system, where N is the basis set size for a given molecule).
Thanks!
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