Release Log for Q-Chem 6.2

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Q-Chem 6.2.0 Release

May 6, 2024

Changes to default behavior

  • Set POINT_GROUP_SYMMETRY to FALSE for freq jobs reading guess from previous job to avoid reorientation
  • Make NO_REORIENT = 1 and POINT_GROUP_SYMMETRY = 0 the defaults for harmonic confiner jobs
  • Make improved initial guess Hessian the default for optimizations (INITIAL_HESSIAN = MODEL)
  • Enable RI-K virtual orbital correction by default for occ-RI-K frequency jobs

General features and improvements:

  • NEO Multistate DFT (NEO-MSDFT) (Joseph Dickinson, Qi Yu, Sharon Hammes-Schiffer)
  • Added simulation of nuclear-electronic quantum dynamics based on real-time nuclear-electronic orbital (RT-NEO) (Tao E. Li, Mathew Chow, Sharon Hammes-Schiffer)
  • Added support for D3 empirical dispersion correction (energies and gradients) and Effective Core Potential (ECP) (energies and gradients) for NEO approach and RT-NEO methods (Mathew Chow, Sharon Hammes-Schiffer)
  • NEO Multistate DFT (NEO-MSDFT) (Joseph Dickinson, Qi Yu, Sharon Hammes-Schiffer)
  • Constrained NEO (CNEO) for a single NEO center (Eno Paenurk, Sharon Hammes-Schiffer)
  • Addition of SCS-RIMP2 and SOS-OOMP2 to NEO methods (Jonathan Fetherolf, Sharon Hammes-Schiffer)
  • Faster NEO-SCF via simultaneous DIIS optimization (Mathew Chow, Sharon Hammes-Schiffer)
  • Add atomic multipole moment calculation using IAOs (Alexandra McIsaac, Abdulrahman Aldossary, Martin Head-Gordon)
  • Update the list of occasions not allowed for the AUTOSAD -> CORE fallback when atomic jobs fail (Yuezhi Mao)
  • New syntax allowing external electric field to follow a bond (Tarek Scheele, Tim Neudecker)
  • Real-time extension of TAO-DFT (RT-TAO) (Hung-Yi Tsai, Jeng-Da Chai)
  • SCF energy prints now break one-electron terms into kinetic, nuclear attraction and remainder when SCF_FINAL_PRINT is set to TRUE
  • Fixed issues with:
    • Incorrect hydrogen isotope mass when using EPC functionals with NEO (Mathew Chow, Zhen (Coraline) Tao, Sharon Hammes-Schiffer)
    • NEO Hessian implementation for range-separated functionals (Eno Paenurk and Sharon Hammes-Schiffer)
    • Failure of the READ_REAL guess of complex RHF (Yuezhi Mao)
    • Libopt3 misclassification of structure type for near-zero eigenvalues
    • “SVD Failed" invalid step error in rare geometry optimization cases

Density functional theory and self-consistent field:

  • Implemented DFT/CIS, including a new parameterization for X-ray spectroscopy (Aniket Mandal, John Herbert)
  • Addition of new TZVP basis set for DFT/CIS to QCAUX (Aniket Mandal, John Herbert)
  • Implemented suppression of open-shell mixing for ROKS calculations (Juanes Arias-Martinez, Martin Head-Gordon)
  • Enable negative s8 values for Grimme’s D4 dispersion correction
  • Dipole filtering for restricted and unrestricted TDKS (John Herbert, Avik Kumar Ojha)
  • Print spatial overlaps of orbitals (intermediate overlaps for occ/virt pairs) (John Herbert)
  • Make virtual orbital correction after SCF convergence optional for occ-RI-K
  • Enable MakeMeSAD for GEN_SCFMAN
  • Add SAD guesses for cc-pV6Z and aug-cc-pV6Z
  • Disable AUTOSAD guess for CDFT-CI (John Herbert)
  • Disable NTOs for RPA (John Herbert)
  • Fixed issues with:
    • Job control through FDIFF_DER for anharmonic frequency calculations (Yuezhi Mao)
    • Anharmonic frequency calculation failure with DFT (Yuezhi Mao)
    • Restart initialization for unrestricted TDKS (Hung-Yi Tsai, Jeng-Da Chai)
    • Bug in RI related to basis sets that use multishells (note that this does not affect most RI calculations, unless an auxiliary multishell basis is used)

Correlated methods:

  • Added hyperfine coupling code to calculate couplings between singlet/triplet excited CIS states (Samuel May, Joseph Subotnik)
  • Generalization of 1C-NOCIS to two-electron open-shell singlets (Juanes Arias-Martinez, Hamlin Wu, Martin Head-Gordon)
  • Implemented the ACP-EOMIP-CCSD method to compute partial Auger decay widths (Florian Matz, Thomas Jagau)
  • Built-in implementation of calculations of x-secs and pads using Dyson orbitals (Madhubani Mukherjee, Sarai Folkestad, Anna Krylov)
  • Natural Auger Orbitals for Auger decay, ICD, and related processes for CVS-EOM methods (Nayanthara K. Jayadev, Anna I. Krylov)
  • Added BW-s2 method (Kevin Carter-Fenk, Martin Head-Gordon)
  • Stochastic resolution of identity to CC2 (sRI-CC2) for excited state energy calculations (Chongxiao Zhao, Wenjie Dou, Joonho Lee)
  • EOM-CCSDT for EE and SF states (Manisha, Prashant Uday Manohar)
  • Fixed issues with:
    • Legacy RI-MP2 code crashes when MEM_STATIC value is too large (Yuezhi Mao)
    • Error in calculation of the separable part of the one-particle density matrix with CCSD (Yongbin Kim, Madhubani Mukherjee, Anna Krylov)
    • Overwriting of Molden files for natural Auger orbitals in resonant Auger decay calculations (Nayanthara Karippara Jayadev, Anna Krylov)

Molecular dynamics, non-adiabatic dynamics, embedding, and solvation:

  • External/embedded potential read (Huseyin Aksu, Barry Dunietz)
  • Turn on PCM at the first SCF iteration when SCF_GUESS = READ, allowing faster convergence (Yuezhi Mao)
  • Turn on PCM at the first SCF iteration in the 2nd geometry optimization cycle for FRAGMO and AUTOSAD (Yuezhi Mao)
  • Clarified ambiguous output for COSMO (John Herbert)
  • Added analytic X-HCFF Hessian (Rahel Weiss, Felix Zeller, Tim Neudecker)
  • Fixed issues with:
    • Out-of-bound access error for SMx with ghost atoms
    • Undesirable behavior of SOLVENT_METHOD = TRUE invoking Kirkwood model (John Herbert)
    • Add missing qarchive files for QM/MM calculations (Xiaoliang Pan, Yihan Shao)
    • Incorrectly increasing van der Waals radii for I and At atoms in jobs with multiple SMD calculations (Zheng Pei)

Fragment and energy decomposition analysis:

  • Add additional printout for libwfa regarding ionic/covalent states (Felix Plasser)
  • Fixed issues with occasional crash in non-perturbative CTA (Yuezhi Mao)

Post-processing features:

  • Calculations of g-tensors using ezMagnet (Sven Kähler, Antonio Cebreiro-Gallardo, Pavel Pokhilko, David Casanova, and Anna I. Krylov)

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