DUGiDocsINDO/X: A new semiempirical method for excited states of organic and biological molecules
Text Complet
INDOX.pdf
Sol·licita còpia a l'autor de l'article
En omplir aquest formulari esteu demanant una còpia de l'article dipositat al repositori institucional (DUGiDocs) al seu autor o a l'autor principal de l'article. Serà el mateix autor qui decideixi lliurar una còpia del document a qui ho sol•liciti si ho creu convenient. En tot cas, la Biblioteca de la UdG no intervé en aquest procés ja que no està autoritzada a facilitar articles quan aquests són d'accés restringit.
Compartir
he semiempirical method INDO/S is a well-known computational tool for calculating spectroscopic properties of molecular systems. This scheme has been modified and reparameterized using the TBE-2 benchmark excitation energies and oscillator strengths. The developed method referred to as INDO/X provides significant improvements over INDO/S. The mean absolute deviations of the INDO/X excitation energies relative to the TBE-2 data is 0.26 eV for singlet states and 0.33 eV for triplet states. The corresponding values for INDO/S are 0.56 and 0.64 eV. Also, the oscillator strengths estimated with INDO/X are in good agreement with the benchmark data. The proposed method is very fast and may be applied to large organic and biological molecules
Tots els drets reservats