6533b86efe1ef96bd12cc65f
RESEARCH PRODUCT
Theoretical spectroscopy of organic systems
Remedios González-luqueLuis Serrano-andrésBjörn O. RoosMercedes RubioManuela Merchánsubject
Basis (linear algebra)ChemistryConjugated systemCondensed Matter PhysicsBiochemistrySpectral lineComputational chemistryExcited stateOrganic systemsComplete active spacePhysics::Chemical PhysicsPhysical and Theoretical ChemistryPerturbation theorySpectroscopydescription
Abstract The complete active space (CAS) SCF method in conjunction with the multiconfigurational second-order perturbation theory (CASPT2) has been applied to study the electronically excited states of basic organic compounds. As shown in the lecture with a number of examples, the CASPT2 method is capable of yielding accurate results for relative energies and other properties of excited states, provided that flexible one-electron basis sets are employed. The applications comprise an ample range of systems and problems, including polyenes, conjugated and unconjugated dienes, alternant and nonalternant hydrocarbons, polyenals, etc. As a whole these studies enable both qualitative and quantitative understanding of electronic spectra of organic molecules of fundamental importance.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-04-01 | Journal of Molecular Structure: THEOCHEM |