Progress in calculating the potential energy surface of H3 +

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 370, Issue 1978, 2012, Pages 5001-5013

  Adamowicz, Ludwik ^a   Pavanello, Michele ^b  

^a University of Arizona   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; POTENTIAL ENERGY SURFACES;

ACCURACY LEVEL; AUTOMATIC ADJUSTMENT; BASIS FUNCTIONS; COMPUTATIONAL PROCEDURES; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY GRADIENTS; GAUSSIANS; LINEAR DEPENDENCE; MOLECULAR GEOMETRIES; NON-ADIABATIC EFFECT; RELATIVISTIC CORRECTION; ROVIBRATIONAL SPECTRUM; VARIATIONAL ENERGIES; WAVE-FUNCTION EXPANSION;

QUANTUM CHEMISTRY;

EID: 84867507228     PISSN: 1364503X     EISSN: None     Source Type: Journal    
DOI: 10.1098/rsta.2012.0101     Document Type: Article

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