Sökning: "MCSCF"

Visar resultat 6 - 8 av 8 avhandlingar innehållade ordet MCSCF.

1. 6. Quantum chemical calculations of electron paramagnetic resonance of biological radicals

   Författare :Maria Engström; Shashi Karna; Linköpings universitet; []
   Nyckelord :;

   Sammanfattning : The aim of this thesis was to use state-of-the-art quantum chemical calculations of electron paramagnetic resonance (EPR) with applications to radicals in biomolecular systems. Special emphasis has been devoted to investigations of structure-to-property relations of amino acid radicals and spin labels in proteins. LÄS MER

3. 7. Charge-transfer excitations and phtophysical properties of molecular building blocks

   Författare :Oscar Rubio Pons; Yi Luo; Antonio Rizzo; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Photophysical porperties; CCSD; CASSCF; Teoretisk kemi; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. LÄS MER

4. 8. Cubic Response Theory and the Electromagnetic Properties of Ground and Excited States

   Författare :Dan Jonsson; Aage E. Hansen; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : This thesis is devoted to the study of analytical response theory up to third order and its application to electromagnetic properties of ground and excited states. Computationally tractable expressions for the cubic response function for SCF and MCSCF wave functions have been derived and implemented in a computer code. LÄS MER