Dual vibration configuration interaction (DVCI). A novel factorisation of molecular Hamiltonian for high performance infrared spectrum computation
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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 accumulate information along the iterations so that desired eigenpairs rapidly tend towards the variational limit. Basis set is augmented from the maximal components of residual vectors that usually require the construction of a big matrix block that here is bypassed with a new factorisation of the Hamiltonian. The latest borrows the mathematical concept of duality and the second quantization formalism of quantum theory.
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