Prediction of excited state energies for molecular nitrogen using quantum Monte Carlo methods

International Journal of Quantum Chemistry

Volumn 109, Issue 1, 2009, Pages 43-49

  Fayton Jr , Floyd A ^a   Gibson, Ainsley A ^b   Harkless, John A W ^a  

^a HOWARD UNIVERSITY   (United States)

^b GEORGETOWN UNIVERSITY   (United States)

Author keywords

Ab initio; Excited states; Nitrogen; QMC; Quantum Monte Carlo

Indexed keywords

AB INITIO; ABSOLUTE DEVIATIONS; CAS-SCF; COMPLETE ACTIVE SPACES; CONFIGURATION INTERACTIONS; DINITROGEN; ELECTRONIC EXCITATION ENERGIES; EXCITED ELECTRONIC STATES; EXPERIMENTAL VALUES; MOLECULAR NITROGENS; MONTE CARLO; QMC; QUANTUM MONTE CARLO; SELF-CONSISTENT FIELDS; STATE ENERGIES; TRIAL FUNCTIONS; VARIATIONAL MONTE CARLO;

ELECTRIC EXCITATION; EXCITED STATES; EXPERIMENTS; FERMI SURFACE; FREE RADICALS; FUNCTIONS; MATHEMATICAL MODELS; MOLECULAR ORBITALS; NITROGEN; PROBABILITY DENSITY FUNCTION;

MONTE CARLO METHODS;

EID: 58149213760     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21765     Document Type: Article

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