Density functional calculations for polymers and clusters - Progress and limitations

Computational Materials Science

Volumn 22, Issue 1-2, 2001, Pages 1-6

  Jones, R O ^a   Ballone, P ^a,b  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

^b UNIVERSITY OF MESSINA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; ISOMERS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SENSITIVITY ANALYSIS;

ATOMIC CLUSTERS;

ORGANIC POLYMERS;

EID: 0034830725     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(01)00155-0     Document Type: Conference Paper

References (17)

1. DGauss program, UniChem package of Oxford molecular group (triple zeta basis with polarization functions TZVP, auxiliary basis A2). LSD approximation