Release Log for Q-Chem 6.2

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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