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1.3 Q-Chem Features

1.3.2 New Features in Q-Chem 6.1

(July 10, 2023) Features in 6.1.0

  • Changes to default behavior:

    • Renamed SASF_RPA to SASF_CIS

    • Renamed TDDFT_PCM to TDDFT_LR_PCM (John Herbert)



    • 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 (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)

    • 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)