Interpolated potential energy surfaces: How accurate do the second derivatives have to be?

Journal of Chemical Physics

Volumn 122, Issue 4, 2005, Pages

  Crittenden, D L ^a   Jordan, M J T ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; QUANTUM DIFFUSION; TAYLOR SERIES EXPANSION; WATER DIMER;

COMPUTER SIMULATION; DERIVATIVES; DIMERS; INTERPOLATION; MONTE CARLO METHODS; NUMERICAL METHODS; QUANTUM THEORY; WATER;

POTENTIAL ENERGY;

EID: 22944492404     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1835266     Document Type: Article

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52. See EPAPS Document No E-JCPSA6-122-009503 for tables of second derivative data generated by ab initio frequency calculations. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.