The aim of this chapter is to provide an introduction to the practical computational
investigation of photochemical reaction mechanisms. During the last decade or so, the …

A description of the ab initio quantum chemistry package GAMESS is presented. Chemical
systems containing atoms through radon can be treated with wave functions ranging from …

In recent years, computational photochemistry has achieved increasing consideration as a
valid tool for the investigation of photochemical reaction mechanisms in organic …

In this paper we use ab initio multiconfigurational second-order perturbation theory to
establish the intrinsic photoisomerization path model of retinal chromophores. This is …

Distinct photophysical behavior of nucleobase adenine and its constitutional isomer, 2-
aminopurine, has been studied by using quantum chemical methods, in particular an …

Azobenzene E⇆ Z photoisomerization, following excitation to the bright S (ππ*) state, is
investigated by means of ab initio CASSCF optimizations and perturbative CASPT2 …

Reaction paths and potential-energy profiles for detachment of the hydrogen atom of the NH
group in excited singlet states of indole have been investigated using the CIS, CASSCF and …

The multiconfigurational CASSCF/CASPT2 approach, along with various functionals of
density functional theory, is applied to selected iron (II)− nitrosyl ({FeNO} 7) complexes, both …

Three different mechanisms of radiationless deactivation of the excited singlet states of 9H-
adenine have been studied with CASSCF/CASPT2 methods. Out-of-plane deformation of …

Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation
methods have been used to compute vertical and adiabatic ionization potentials of the five …