An single program multiple data strategy for calculation of anharmonic vibrations. This paper presents a general perturbational and variational scheme to calculate solutions of the spectral problem for the vibrational molecular Hamiltonian. A parallel strategy in the ongoing development of our software P_Anhar is presented, in order to calculate the vibrational spectrum of medium sized molecules. The efficiency of this approach is checked on ethylene oxide.
Keywords for this software
References in zbMATH (referenced in 2 articles )
Showing results 1 to 2 of 2.
- Begue, Didier; Gohaud, Neil; Brown, Ross; Pouchan, Claude: An single program multiple data strategy for calculation of anharmonic vibrations (2006)
- Gohaud, Neil; Bégué, Didier; Darrigan, Clovis; Pouchan, Claude: New parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2. (2005)