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1.3 Q-Chem Features

1.3.3 New Features in Q-Chem 5.3

(February 4, 2022)
  • Changes in default settings:

    • Renamed rem variable ADIABATIC_CTA to VFB_CTA

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

  • General improvements:

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

  • New features and improvements in the DFT suite:

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

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

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

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

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

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

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

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

    • Transition properties and <S2> for EOM-DIP-CCSD (Sahil Gulania, Wojciech Skomorowski, Anna Krylov)

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

    • New tools for strongly correlated and magnetic systems: Extension of FNO to open-shell references (Pavel Pokhilko, Anna Krylov; Section 7.10.12)

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

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

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

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

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

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

  • New features and improvements in MP2 methods:

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

  • New capabilities for intermolecular interactions:

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

  • QM/MM improvements:

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

    • Harmonic confining potentials (Saswata Dasgupta, John Herbert)

  • New methods and capabilities:

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

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

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

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

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

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

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

    • Resonance Raman spectroscopy simulation (Saswata Dasgupta, John Herbert)

    • Population analysis of antibonding orbitals (Abdulrahman Aldossary)

    • Fragment-based diabatization schemes (Yuezhi Mao)

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

    • Electron localization function (Bushra Alam, John Herbert

    • New input options for wavefunction analysis (Felix Plasser)

  • New features in the BrianQC GPU module:

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

    • Partially GPU accelerated DFT frequency calculations