1.3.3 New Features in Q-Chem 6.1

Changes to default behavior:

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  Set TDKS = FALSE in fragment REM variable ($rem_frgm) section (John Herbert)

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  Remove redundant CIS_ and SET_ variables (John Herbert)

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  Update the XDM damping parameters and added variables for user control (John Herbert)

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  Formatted printing of SCF energy (John Herbert)

General features and improvements:

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  Add ability to print CHELPG grid points and weights (John Herbert)

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  Add Fock matrix correction for RI-JK kernels (Xintian Feng)

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  Increase precision for orbital energies printout, allowing 1s energies to be obtained for heavy elements (John Herbert)

Density functional theory and self-consistent field:

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  Add XYG3, XYGJ-OS to the list of available methods (Yuezhi Mao)

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  Disable double-hybrids and post-HF methods with CDFT (Yuezhi Mao)

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  Improved error catching in TRNSS LR-TDDFT code for core-level excitations (John Herbert)

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  Maximum Overlap Method for ROKS Calculations (Kevin Carter-Fenk, Martin Head-Gordon)

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  Fixed issues with:

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    unclear value of natoms_mol1 in XDM user interface (John Herbert)

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    kappa value printing in XDM10 (John Herbert)

Correlated methods:

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  Added hyperfine coupling code to calculate couplings between singlet/triplet excited CIS states (Samuel May, Joseph Subotnik)

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  Improved MOM functionality in the ccman2 Davidson solver (Florian Matz, Quyen Nguyen, Thomas-C. Jagau)

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  Support for TDDFT/TDA-SOC overlaps and external magnetic fields (Yanze Wu, Joseph Subotnik)

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  Acceleration for TDDFT/TDA-SOC derivative coupling calculations, especially for time-reversal cases (Yanze Wu, Joseph Subotnik)

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  Added triplet support for CIS/TDDFT overlaps (Yanze Wu, Joseph Subotnik)

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  Added correct header label for NOONs in CAS-SCF calculation output (John Herbert)

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  Implemented stochastic resolution of indentity approximation to CC2 model (sRI-CC2) for ground-state and excited state energy calculations (Chongxiao Zhao, Wenjie Dou, and Joonho Lee)

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  Fixed issues with:

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    typo in SOC output labels (“ms=1" changed to “ms=-1") (Yanze Wu, Joseph Subotnik)

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    acceptor-donor order dependence in RAS-FCD and RAS-FED (Aaditya Manjanath, Chao-Ping Hsu)

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

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  Enable SM$x$ debug printing (John Herbert)

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  Improve error catching for incorrect PCM inputs (John Herbert)

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  Fixed issues with:

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    error handling for TdNonEq in PCM with SF-TDDFT calculations (John Herbert)

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    printing bug in PCM (Kuan-Yu Liu)

Fragment and energy decomposition analysis:

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

Miscellaneous:

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  Disable analytic nuclear Hessian for ROKS jobs (Yuezhi Mao)

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  Formatted printing for TDDFT with truncated subspace (John Herbert)

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  Replace term “Energy Transfer" with "Polarization Energy" in non-perturbative PolA/CTA (Yuezhi Mao)

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  Replace term “Charge Transfer" with "On-Fragment Charge Shift" in non-perturbative PolA/CTA (Yuezhi Mao)

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  TDDFT formatted print for core-level excitations (John Herbert)

Changes to default behavior:

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  Renamed SASF_RPA to SASF_CIS

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  Renamed TDDFT_PCM to TDDFT_LR_PCM (John Herbert)

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  Renamed SYMMETRY to INTEGRAL_SYMMETRY and made INTEGRAL_SYMMETRY default to FALSE

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  Added POINT_GROUP_SYMMETRY

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  Add ENABLE_ARCHIVE keyword to control writing of archive files (Eric Berquist, Peter McLaughlin)

General features and improvements:

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  Implemented gauge-independent atomic orbital (GIAO) basis for SCF calculations (Jonathan Wong, Brad Ganoe, Tim Neudecker, Adam Rettig, Xiao Liu, Joonho Lee)

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  Implemented the GIAO complex calculations for DFT jobs (Jiashu Liang)

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  Implemented on-the-fly SQC and Ehrenfest nonadiabatic dynamics algorithms using restricted CIS and TDDFT/TDA (Justin Talbot, Stephen J. Cotton, Martin Head-Gordon)

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  Implemented slater transition method and transition potential method for calculating core-level binding energies and X-ray absorption spectra (Subrata Jana, John Herbert)

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  Generated data for vibronic decomposition analysis (Kuan-Yu Liu, Peter McLaughlin, Andrew Gilbert)

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  Enabled state following with libopt3

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  Changed transition state geometry optimization default to new optimizer (Peter McLaughlin)

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  Implemented new initial model Hessian for geometry optimization (Peter McLaughlin)

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  Enabled new plots section format for ESP cube plots (Yuezhi Mao)

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  Added vibrational circular dichroism (VCD) spectroscopy (Yu Zhang, Kuan-Yu Liu, Eric Berquist, Evgeny Epifanovsky)

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  Added RRHO print-out (Abdul Aldossary, Alistair Sterling, Tim Schramm)

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  Added computation of MO overlaps at displaced geometries (John Herbert)

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  Resolved issues with:

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    performance of B97M-V gradients

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    NEO-epc19 deuterium mass being passed incorrectly (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)

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    NEO-epc19 gradients (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)

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    NEO-epc172 Hessian and multiple proton NEO Hessian (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)

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    missing STEP constraint in RHF jobs (Kevin Carter-Fenk)

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    Gaussian blur failing to work with ECP (John Herbert)

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    many-body expansion job failure above fourth order

Density functional theory and self-consistent field:

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  Enabled spin-orbit NTO analysis for TDDFT and SF-TDDFT (Saikiran Kotaru)

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  Implemented electron-affinity time-dependent density functional theory (Kevin Carter-Fenk, Juan Arias-Martinez, Leonardo Cunha)

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  Enabled projection-based embedding with ECPs (Valentina Parravicini, Thomas Jagau)

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  Added a memory check before SCF for DFT jobs

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  Improved EA-TDDFT/STEX job control (Kevin Carter-Fenk)

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  Added SPADE localization capabilities and initial guess functionality in EA-TDDFT/STEX jobs (Kevin Carter-Fenk)

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  Resolved issues with:

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    TDA excited state frequencies crash

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    double counting in VV10 calculations

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    meta-GGA TDDFT analytical frequency

Correlated methods:

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  Added ability to obtain partial widths for CCSD calculations on core-vacant states (Florian Matz, Thomas Jagau)

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  Implemented RI-CC2-EOM-SF, EA, and IP (Garrette Paran, Thomas Jagau, Cansu Utku)

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  Implemented CCSDT (Prashant Uday Manohar, Manisha)

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  Enable the use of new plots section format for the excited-state analysis of ADC jobs (Yuezhi Mao)

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  Correct coefficient of EOM-CC 2PA cross section with circular polarization (Kaushik Nanda)

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  Add Dalton solver for damped CC equations to speed up convergence (Kaushik Nanda)

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  Allow user-defined active and inactive frozen-core orbitals for fc-CVS-EOM-CC calculations (Kaushik Nanda)

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  Resolved issues with:

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    Failure of iFCI when using GEN_SCFMAN

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    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:

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  Implemented PCM contribution for nuclear-electronic orbital (NEO) method (NEO) (Mathew Chow, Sharon Hammes-Schiffer)

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  Disabled $N=14$ PCM discretization grid (John Herbert)

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  New and improved state-specific (SS)-PCM-TDDFT (Thomas Froitzheim, John Herbert, Jan-Michael Mewes, Stefan Grimme)

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  Print clearer errors for incorrect PEqS input formatting (John Herbert)

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  Resolved issues with:

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    SMD gradient with IEF-PCM electrostatics (John Herbert)

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    SS(V)PE and IEF-PCM gradients in NEO calculations (Mathew Chow, Sharon Hammes-Schiffer)

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    AIMD crash with DACF calculations (J. A. Gyamfi, Thomas C. Jagau)

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    Failure of frozen energy gradient calculations with implicit solvent when IDERIV = 0 (Yuezhi Mao)

Fragment and energy decomposition analysis:

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  Implemented decomposition of molecular polarizability using the iterative Hirshfeld scheme (Yihan Shao, Yuezhi Mao)

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  Implemented force decomposition analysis (Abdulrahman Aldossary, Yuezhi Mao, Marti Gimferrer)

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  Added POL and NOCV analysis for EDA2 (Hengyuan Shen)

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  Enabled calculation of non-perturbative PolA/CTA with ALMO-EDA2 (Hengyuan Shen, Yuezhi Mao)

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  Added pre- and post-processing scripts for XSAPT (Montgomery Gray, John Herbert)

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  Resolved issues with:

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    schema-related crash for FSSH jobs (Yuezhi Mao, Justin Talbot)

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    error in MO SAPT calculation of $E_{\text{elst}}^{(1)}$ and $E_{\text{exch}}^{(1)}$ (Montgomery Gary, John Herbert)

Miscellaneous:

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  Disabled SMD for MECP (John Herbert)

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  Added ability to define solvent dielectric constants in PCM using solvent name (John Herbert)

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  Added warning for BrianQC jobs if the feature is not supported GEN_SCFMAN = FALSE

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  Remove an outdated warning about use of ECPs with Gaussian blurring (John Herbert)

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  Enabled comments in all input sections (John Herbert)

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  Fixed memory leak for X2C with ROHF orbitals (Kevin Carter-Fenk)

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  Allow input parser to interpret 1 as TRUE (Eric Berquist)