1.3.1 New Features in Q-Chem 5.3

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 (K. 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 (P. Morgante, R. Peverati)

• –

  HF-3c method (B. Rana, J. Herbert)

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

• –

  Calculation of RIXS and orbital analysis of RIXS transition moments (K. Nanda, A.I. Krylov; Section 7.10.6.1)

• –

  New features in the CVS-EOM-CC suite (M. Vidal, S. Coriani)

• –

  Energies and properties for EOM-DEA-CCSD (S. Gulania, M. Ivanov, A.I. Krylov; Section 7.10.5)

• –

  Transition properties and for EOM-DIP-CCSD (S. Gulania, W. Skomorowski, A.I. Krylov)

• –

  New NLO properties (hyperpolarizabilities) in EOM-CC (K. Nanda, A.I. Krylov)

• –

  New tools for strongly correlated and magnetic systems: Extention of FNO to open-shell references (P. Pokhilko, A.I. Krylov; Section 7.10.9)

• –

  Construction of effective Hamiltonians from EOM-CC wavefunctions (P. Pokhilko, A.I. Krylov; Section 13.5)

• –

  NTO analysis of spin-forbidden transitions (P. Pokhilko, A.I. Krylov; Section 7.10.18.2)

• –

  Search for special points of complex PES (minima, MECP, and exceptional points) within CAP-EOM-CCSD (Z. Benda, T.-C. Jagau)

• –

  Voronoi CAP and projected CAP methods (J. Gayvert, K. Bravaya; Section 7.10.7)

• –

  New tools for computing Auger decay rates and resonance lifetimes by the Feshbach-Dyson method (W. Skomorowski, A.I. Krylov)

• –

  Stability improvements in EOM-CC (P. Pokhilko, A.I. Krylov)

New features and improvements in MP2 methods:

• –

  Geometry optimization with regularized orbital-optimized second-order Møller-Plesset perturbation theory ($\kappa$-OOMP2) (Joonho Lee, M. Head-Gordon; Section 6.6.5)

New capabilities for intermolecular interactions:

• –

  Implementation of the XSAPT+MBD method (K. Carter-Fenk, J. Herbert)

QM/MM improvements:

• –

  L-BFGS algorithm for geometry optimization (B. Rana and J. Herbert)

• –

  Harmonic confining potentials (S. Dasgupta and J. Herbert)

New methods and capabilities:

• –

  Nuclear-electronic orbital DFT and TD-DFT methods (F. Pavosevic, Zhen Tao, S. Hammes-Schiffer)

• –

  New module for RAS-SF methods (S. Houck, N. Mayhall)

• –

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

• –

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

• –

  RI-MP2 method for complex basis functions (M. Hernández Vera, T.-C. Jagau; Section 6.6.8)

• –

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

• –

  Square gradient minimization for excited-state orbital optimization (D. Hait, M. Head-Gordon)

• –

  Resonance Raman spectroscopy simulation (S. Dasgupta, B. Rana, J. Herbert)

• –

  Population analysis of antibonding orbitals (A. Aldossary)

• –

  Fragment-based diabatization schemes (Yuezhi Mao)

• –

  Enabled ghost atoms without basis functions (B. Alam and J. Herbert)

• –

  Electron localization function (A. Bushra, J. Herbert)

• –

  New input options for wavefunction analysis (F. 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