1.3.6 New Features in Q-Chem 5.3

Changes in default settings:

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  Renamed rem variable ADIABATIC_CTA to VFB_CTA

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  Changed ROHF_DIAG_SPEC default from 0 to 2 for ROHF and set GEN_SCFMAN as default ROSCF engine

General improvements:

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  Added support for the jun-cc-pVDZ basis set (Kevin Carter-Fenk)

New features and improvements in the DFT suite:

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  TD-DFT analytic force and frequencies for meta-GGA density functionals

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  Level shifting in DIIS for better SCF convergence in difficult cases (Section 4.5)

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  M06-SX density functional (Pierpaolo Morgante, Roberto Peverati)

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  HF-3c method (Bhaskar Rana, John Herbert)

New features and improvements in the CC/EOM-CC package:

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  Calculation of RIXS and orbital analysis of RIXS transition moments (Kaushik Nanda, Anna Krylov; Section 7.10.8.1)

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  New features in the CVS-EOM-CC suite (Marta Vidal, Sonia Coriani)

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  Energies and properties for EOM-DEA-CCSD (Sahil Gulania, Maxim Ivanov, Anna Krylov; Section 7.10.7)

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  Transition properties and $⟨{\widehat{S}}^2⟩$ for EOM-DIP-CCSD (Sahil Gulania, Wojciech Skomorowski, Anna Krylov)

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  New NLO properties (hyperpolarizabilities) in EOM-CC (Kaushik Nanda, Anna Krylov)

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  New tools for strongly correlated and magnetic systems: Extension of FNO to open-shell references (Pavel Pokhilko, Anna Krylov; Section 7.10.13)

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  Construction of effective Hamiltonians from EOM-CC wavefunctions (Pavel Pokhilko, Anna Krylov; Section 13.6)

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  NTO analysis of spin-forbidden transitions (Pavel Pokhilko, Anna Krylov; Section 7.10.20.4)

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  Search for special points of complex PES (minima, MECP, and exceptional points) within CAP-EOM-CCSD (Zsuzsanna Koczor-Benda, Thomas Jagau)

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  Voronoi CAP and projected CAP methods (James Gayvert, Ksenia Bravaya; Section 7.10.9)

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  Two-body Dyson orbitals for computing Auger decay rates and resonance lifetimes (Wojciech Skomorowski, Anna Krylov)

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  Stability improvements in EOM-CC (Pavel Pokhilko, Anna Krylov)

New features and improvements in MP2 methods:

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  Geometry optimization with regularized orbital-optimized second-order Møller-Plesset perturbation theory ($\kappa$-OOMP2) (Joonho Lee, Martin Head-Gordon; Section 6.6.6)

New capabilities for intermolecular interactions:

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  Implementation of the XSAPT+MBD method (Kevin Carter-Fenk, John Herbert)

QM/MM improvements:

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  L-BFGS algorithm for geometry optimization (Bhaskar Rana, John Herbert)

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  Harmonic confining potentials (Saswata Dasgupta, John Herbert)

New methods and capabilities:

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  Nuclear-electronic orbital DFT and TD-DFT methods (Fabian Pavosevic, Zhen Tao, Sharon Hammes-Schiffer)

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  New module for RAS-SF methods (Shannon Houck, Nick Mayhall)

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  A family of configuration-interaction methods: non-orthogonal configuration interaction singles (NOCIS), static exchange (STEX), and one-center NOCIS (Katherine Oosterbaan, Martin Head-Gordon)

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  Integral screening and resolution-of-the-identity capabilities for complex basis functions (Thomas Jagau)

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  RI-MP2 method for complex basis functions (Mario Hernández Vera, Thomas Jagau; Section 6.6.10)

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  New method (concentric localization) for truncating the virtual space in projector-based embedding theory (Yuezhi Mao)

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  Square gradient minimization for excited-state orbital optimization (Diptarka Hait, Martin Head-Gordon)

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  Resonance Raman spectroscopy simulation (Saswata Dasgupta, John Herbert)

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  Population analysis of antibonding orbitals (Abdulrahman Aldossary)

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  Fragment-based diabatization schemes (Yuezhi Mao)

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  Enabled ghost atoms without basis functions (Bushra Alam, John Herbert)

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  Electron localization function (Bushra Alam, John Herbert

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  New input options for wavefunction analysis (Felix Plasser)

New features in the BrianQC GPU module:

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  Extended support for GPU accelerated DFT exchange-correlation with support for LDA, GGA, and meta-GGA functionals

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  Partially GPU accelerated DFT frequency calculations