In this poster, we first briefly review features in the Q-Chem 4.0 software package. We then describe the latest advances in Q-Chem 4.1, including an enhanced IQmol interface, OpenMP SCF, newly added density functionals, enhanced coupled-cluster calculations, non-collinear spin-flip time-dependent density functional theory, energy decomposition analysis for open-shell systems, improved transition state search, new methods for studying charge/energy transfer, and more.

Q-Chem 4.1: The latest advances in methods and algorithms in the Q-Chem program package

246th National Meeting (2013)

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