Release Log for Q-Chem 6.1

Q-Chem 6.1

Q-Chem 6.1.1 Release

December 6, 2023

Changes to default behavior

  • Set TDKS to FALSE in fragment REM variable (rem_frgm) section (John Herbert)
  • Remove redundant CIS_ and SET_ variables (John Herbert)
  • Update the XDM damping parameters and added variables for user control (John Herbert)
  • Formatted printing of SCF energy (John Herbert)

General features and improvements:

  • Add ability to print CHELPG grid points and weights (John Herbert)
  • Add Fock matrix correction for RI-JK kernels (Xintian Feng)
  • Increase precision for orbital energies printout, allowing 1s energies to be obtained for heavy elements (John Herbert)

Density functional theory and self-consistent field:

  • Add XYG3, XYGJ-OS to the list of available methods (Yuezhi Mao)
  • Disable double-hybrids and post-HF methods with CDFT (Yuezhi Mao)
  • Improved error catching in TRNSS LR-TDDFT code for core-level excitations (John Herbert)
  • Maximum Overlap Method for ROKS Calculations (Kevin Carter-Fenk, Martin Head-Gordon)
  • Fixed issues with:
    • unclear value of natoms_mol1 in XDM user interface (John Herbert)
    • kappa value printing in XDM10 (John Herbert)

Correlated methods:

  • Added hyperfine coupling code to calculate couplings between singlet/triplet excited CIS states (Samuel May, Joseph Subotnik)
  • Improved MOM functionality in the ccman2 Davidson solver (Florian Matz, Quyen Nguyen, Thomas-C. Jagau)
  • Support for TDDFT/TDA-SOC overlaps and external magnetic fields (Yanze Wu, Joseph Subotnik)
  • Acceleration for TDDFT/TDA-SOC derivative coupling calculations, especially for time-reversal cases (Yanze Wu, Joseph Subotnik)
  • Added triplet support for CIS/TDDFT overlaps (Yanze Wu, Joseph Subotnik)
  • Added correct header label for NOONs in CAS-SCF calculation output (John Herbert)
  • Fixed issues with:
    • typo in SOC output labels ("ms=1" changed to "ms=-1") (Yanze Wu, Joseph Subotnik)
    • acceptor-donor order dependence in RAS-FCD and RAS-FED (Aaditya Manjanath, Chao-Ping Hsu)

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

  • Enable SMx debug printing (John Herbert)
  • Improve error catching for incorrect PCM inputs (John Herbert)
  • Fixed issues with:
    • error handling for TdNonEq in PCM with SF-TDDFT calculations (John Herbert)
    • printing bug in PCM (Kuan-Yu Liu)

Fragment and energy decomposition analysis:

  • Change the fragment index convention in non-perturbative PolA/CTA to start from 1 (Yuezhi Mao)

Miscellaneous:

  • Disable analytic nuclear Hessian for ROKS jobs (Yuezhi Mao)
  • Formatted printing for TDDFT with truncated subspace (John Herbert)
  • Replace term ``Energy Transfer" with "Polarization Energy" in non-perturbative PolA/CTA (Yuezhi Mao)
  • Replace term ``Charge Transfer" with "On-Fragment Charge Shift" in non-perturbative PolA/CTA (Yuezhi Mao)
  • TDDFT formatted print for core-level excitations (John Herbert)

Q-Chem 6.1.0 Release

July 10, 2023

Changes to default behavior

  • Renamed SASF_RPA to SASF_CIS
  • Renamed TDDFT_PCM to TDDFT_LR_PCM (John Herbert)
  • Renamed SYMMETRY to INTEGRAL_SYMMETRY and made INTEGRAL_SYMMETRY default to FALSE
  • Added POINT_GROUP_SYMMETRY
  • Add ENABLE_ARCHIVE keyword to control writing of archive files (Eric Berquist, Peter McLaughlin)

General features and improvements

  • Implemented gauge-independent atomic orbital (GIAO) basis for SCF calculations (Jonathan Wong, Brad Ganoe, Tim Neudecker, Adam Rettig, Xiao Liu, Joonho Lee)
  • Implemented the GIAO complex calculations for DFT jobs (Jiashu Liang)
  • Implemented on-the-fly SQC and Ehrenfest nonadiabatic dynamics algorithms using restricted CIS and TDDFT/TDA (Justin Talbot, Stephen J. Cotton, Martin Head-Gordon)
  • Implemented slater transition method and transition potential method for calculating core-level binding energies and X-ray absorption spectra (Subrata Jana, John Herbert)
  • Generated data for vibronic decomposition analysis (Kuan-Yu Liu, Peter McLaughlin, Andrew Gilbert)
  • Enabled state following with libopt3
  • Changed transition state geometry optimization default to new optimizer (Peter McLaughlin)
  • Implemented new initial model Hessian for geometry optimization (Peter McLaughlin)
  • Enabled new plots section format for ESP cube plots (Yuezhi Mao)
  • Added vibrational circular dichroism (VCD) spectroscopy (Yu Zhang, Kuan-Yu Liu, Eric Berquist, Evgeny Epifanovsky)
  • Added RRHO print-out (Abdul Aldossary, Alistair Sterling, Tim Schramm)
  • Added computation of MO overlaps at displaced geometries (Laura McCaslin, John Herbert)
  • Resolved issues with:
    • performance of B97MV gradients
    • NEO-epc19 deuterium mass being passed incorrectly (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)
    • NEO-epc19 gradients (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)
    • NEO-epc172 Hessian and multiple proton NEO Hessian (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)
    • missing STEP constraint in RHF jobs (Kevin Carter-Fenk)
    • Gaussian blur failing to work with ECP (John Herbert)
    • many-body expansion job failure above fourth order

Density functional theory and self-consistent field

  • Enabled spin-orbit NTO analysis for TDDFT and SF-TDDFT (Saikiran Kotaru)
  • Implemented electron-affinity time-dependent density functional theory (Kevin Carter-Fenk, Juan Arias-Martinez, Leonardo Cunha)
  • Enabled projection-based embedding with ECPs (Valentina Parravicini, Thomas Jagau)
  • Added a memory check before SCF for DFT jobs
  • Improved EATDDFT/STEX job control (Kevin Carter-Fenk)
  • Added SPADE localization capabilities and initial guess functionality in EATDDFT/STEX jobs (Kevin Carter-Fenk)
  • Resolved issues with:
    • TDA excited state frequencies crash
    • double counting in vv10 calculations
    • meta-GGA TDDFT analytical frequency

Correlated methods

  • Added ability to obtain partial widths for CCSD calculations on core-vacant states (Florian Matz, Thomas Jagau)
  • Implemented RI-CC2-EOM-SF, EA, and IP (Garrette Paran, Thomas Jagau, Cansu Utku)
  • Implemented CCSDT (Prashant Uday Manohar, Manisha Sharma)
  • Enable the use of new plots section format for the excited-state analysis of ADC jobs (Yuezhi Mao)
  • Correct coefficient of EOMCC 2PA cross section with circular polarization (Kaushik Nanda)
  • Add Dalton solver for damped CC equations to speed up convergence (Kaushik Nanda)
  • Allow user-defined active and inactive frozen-core orbitals for fc-CVS-EOM-CC calculations (Kaushik Nanda)
  • Plot RAS-CI states properties in cube/molden/fchk files (Abel Carreras, David Casanova)
  • Resolved issues with:
    • Failure of iFCI when using GEN_SCFMAN
    • Failure when calculating CC transition properties from the initial CCSD state when both CVS-EOM-EE-CCSD and CVS-EOM-IP-CCSD states are requested together (Kaushik Nanda)

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

  • Implemented PCM contribution for nuclear-electronic orbital (NEO) method (NEO) (Mathew Chow, Sharon Hammes-Schiffer)
  • Disabled N=14 PCM discretization grid (John Herbert)
  • New and improved state-specific (SS)-PCM-TDDFT (Thomas Froitzheim, John Herbert, Jan-Michael Mewes, Stefan Grimme)
  • Print clearer errors for incorrect PEqS input formatting (John Herbert)
  • Resolved issues with:
    • SMD gradient with IEF-PCM electrostatics (John Herbert)
    • SS(V)PE and IEF-PCM gradients in NEO calculations (Mathew Chow, Sharon Hammes-Schiffer)
    • AIMD crash with DACF calculations (J.A. Gyamfi, Thomas C. Jagau)
    • Failure of frozen energy gradient calculations with implicit solvent when IDERIV = 0 (Yuezhi Mao)

Fragment and energy decomposition analysis

  • Implemented decomposition of molecular polarizability using the iterative Hirshfeld scheme (Yihan Shao, Yuezhi Mao)
  • Implemented force decomposition analysis (Abdulrahman Aldossary, Yuezhi Mao, Marti Gimferrer)
  • Added POL and NOCV analysis for EDA2 (Hengyuan Shen)
  • Enabled calculation of non-perturbative PolA/CTA with ALMO-EDA2 (Hengyuan Shen, Yuezhi Mao)
  • Added pre- and post-processing scripts for XSAPT (John Herbert, Montgomery Gray)
  • Resolved issues with:
    • schema-related crash for FSSH jobs (Yuezhi Mao, Justin Talbot)
    • error in MO SAPT calculation of E1elst and E1exch (Montgomery Gary, John Herbert)

Miscellaneous

  • Disabled SMD for MECP (John Herbert)
  • Added ability to define solvent dielectric constants in PCM using solvent name (John Herbert)
  • Added warning for BrianQC jobs if the feature is not supported GEN_SCFMAN = FALSE
  • Remove an outdated warning about use of ECPs with Gaussian blurring (John Herbert)
  • Enabled comments in all input sections (John Herbert)
  • Fixed memory leak for X2C with ROHF orbitals (Kevin Carter-Fenk)
  • Allow input parser to interpret 1 as True (Eric Berquist)

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