Search for dissertations about: "multiconfigurational methods excited state geometry optimizations two-photon transition intensities"

Found 1 swedish dissertation containing the words multiconfigurational methods excited state geometry optimizations two-photon transition intensities.

2. 1. Studies of molecular systems with multiconfigurational methods

   Author : Jonna Stålring; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; excited state geometry optimizations; multiconfigurational methods; two-photon transition intensities; the C3H2 isomers; quantum chemistry; spectroscopy; Teoretisk kemi; Theoretical chemistry; kvantkemi; the ammonia dimer interaction energy;

   Abstract : Research in theoretical chemistry is aimed at finding computational algorithms that produce as accurate results as possible, for as large molecules as possible, with a minimum of computational effort and to apply these methods to molecular systems of chemical interest. The most accurate theoretical methods, often referred to as ab initio methods, are derived from the fundamental laws of physics and they do not rely on any empirical information. READ MORE