Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation.
- Publisher: Mendeley
- Embargo end date: 2018-08-22T13:30:00.375+02:00
Related identifiers: ,
- Subject: Computational Physics
- NARCIS-classification: Interdisciplinary sciences
Here is presented an original program based on molecular Schrödinger equations. It is dedicated to target specific states of infrared vibrational spectrum in a very precise way with a minimal usage of memory. An eigensolver combined with a new probing technique accumula... View more
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