Journal of Chemical Theory and Computation· 2019Q1

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli et al.

1,148citations
Q1SCImago
2019year

Short summary

OpenMolcas, an open-source computational chemistry software suite, now offers novel wave function methods (stochastic CASSCF, DMRG, hybrid MCSCF/DFT) and advanced features for potential energy surface exploration, spectroscopic simulations, and post-calculation analysis.

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Field: Spectroscopy

SpectroscopyChemistry