Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation.

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Garnier, Romain;

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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