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      Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance

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      The Journal of Chemical Physics
      AIP Publishing

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          Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

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            Advances in methods and algorithms in a modern quantum chemistry program package.

            Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.
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              Self-consistent perturbation theory of diamagnetism

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                Author and article information

                Journal
                The Journal of Chemical Physics
                The Journal of Chemical Physics
                AIP Publishing
                0021-9606
                1089-7690
                December 21 2011
                December 21 2011
                : 135
                : 23
                : 234105
                Article
                10.1063/1.3665031
                22191862
                0b3bc4eb-23fb-4319-9050-b6bbbfffd628
                © 2011
                History

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