An approach to include the effects of diffuse functions in potential energy surface calculations

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11954-11962

  Huang, Xinchuan ^a   Schwenke, David W ^a   Lee, Timothy J ^a  

^a NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BASIS-SET LIMITS; COMPUTATIONAL SAVINGS; DIFFUSE FUNCTIONS; EQUILIBRIUM STRUCTURES; GLOBAL POTENTIAL ENERGY SURFACES; GRADIENT TERMS; INPUT/OUTPUT; IS COSTS; LARGE PARTS; NEW APPROACHES; ONE-PARTICLE BASIS SETS; QUARTIC FORCE FIELDS; SCALE FACTOR; SECOND DERIVATIVES; VIBRATIONAL FREQUENCIES; WAIT TIME;

APPROXIMATION THEORY; COST EFFECTIVENESS; EXTRAPOLATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE PHENOMENA;

SET THEORY;

EID: 70350431515     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9036364     Document Type: Article

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