How accurately can we compute molecular properties? Lies, damned lies and statistics
Conference
·
OSTI ID:560455
- Pacific Northest National Lab., Richland, WA (United States)
As the power of computer hardware and software has continued to double every 12-18 months, computational chemists have grown increasingly ambitious in applying their tools to a ever wider range of molecular properties. As a result, it has become increasingly difficult for an individual scientist to stay informed of the typical accuracy to be expected from popular basis sets and levels of theory in areas of chemistry outside of their own area of expertise. The impact of an on-line database os electronic structure properties on experts and novices users of these applications is discussed in light of a prototype.
- OSTI ID:
- 560455
- Report Number(s):
- CONF-970443--
- Country of Publication:
- United States
- Language:
- English
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