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NVIDIA K40, K80, P100 (Pascal), V100 (Volta) and A100 (Ampere) GPUs are supported under Linux for Hartree-Fock and DFT calculations.Generalized internal coordinates, a facility which allows arbitrary redundant internal coordinates to be defined and used for optimization constraints and other purposes.The EOMCC solvation interaction models of Caricato: see SCRF=PTED.Ciofini excited state charge transfer diagnostic: see Pop=DCT.New double-hybrid methods: DSDPBEP86, PBE0DH and PBEQIDH.Resonance Raman spectra: see Freq=ReadFCHT.

Vibronic spectra and intensities: see Freq=FCHT and related options.Anharmonic vibrational analysis for VCD and ROA spectra: see Freq=Anharmonic.EOMCC analytic gradients for performing geometry optimizations.TD-DFT analytic second derivatives for predicting vibrational frequencies/IR and Raman spectra and performing transition state optimizations and IRC calculations for excited states.TD Freq=Raman computes the polarizability by numerical differentiation with respect to an electric field, so the cost of Freq=Raman for these methods is 7x that of the frequencies without Raman intensities. Static Raman intensities can be computed for excited states at the CIS and TD levels of theory.Pop=SaveHirshfeld and Pop=SaveCM5 cause the specified charges to be saved as the MM charges to be used in a subsequent calculation.Other electrostatic potential-derived charge schemes also accept this option (e.g., CHelp, HLY). For example, Pop=(MK,Resp= N) applies a weight of N x 10 -6 Hartrees to the squared charges. The RESP (restrained electrostatic potential) constraint can be included in computing potential-derived charges.Deletions and optimizations with deletions now work with either NBO6 or NBO7. The analysis uses the same input information about fragments as counterpoise calculations. In addition, Pop=NEDA is used to perform Natural Energy Decomposition Analysis.

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There are new options to the Population keyword: Pop=NPA7, Pop=NBO7, Pop=NBO7Read and Pop=NBO7Delete request Natural Population Analysis, full Natural Bond Orbital Analysis, full NBO with NBO input read from the input stream and NBO analysis of the effects of deletion of some interactions (respectively), using NBO7 via the external interface.

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