1.3.3 New Features in Q-Chem 6.0

General features and improvements:

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  Enabled Molden support for the new default geometry optimizer

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  Improved output for rxn path (IRC) calculations (John Herbert)

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  Improved formatting of output for orbital radii of gyration (John Herbert)

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  Improved error-catching for input section (John Herbert)

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  Inlcuded one-electron matrices in fchk and archive

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  Resolved pure and Cartesian assignment of nuclear–electronic orbital (NEO) basis (Mathew Chow, Sharon Hammes-Schiffer)

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  Resolved issues with:

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    AUTOSAD/I-Hirshfeld multiplicities for highly-charged transition metal atoms (Kevin Carter-Fenk)

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    molden output for penalty function optimization

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    calculations of the exact gradients and derivative couplings of CIS Boys diabatic states (Vishikh Athavale, Joseph Subotnik)

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    immutable SOS_UFACTOR in SOS-CIS(D) calculations

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    inconsistent charges and multipole moments in DUAL_BASIS_ENERGY calculations

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    SCF_GUESS_MIX calculations with SAD guess (Yuezhi Mao)

Density functional theory and self-consistent field:

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  Improved algorithm for RI-JK derivatives

Correlated methods:

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  Enabled plotting of RAS-CI properties in cube, Molden and FChk files (Abel Carreras, David Casanova)

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

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  Added printing of single-atom thermodynamic information for PCM jobs (John Herbert)

Fragment and energy decomposition analysis improvements:

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  Resolved issues with erroneous interaction energies with mixed basis sets for fragments (Yihan Shao, Yuezhi Mao)

Miscellaneous:

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  Added sample jobs for SCF_ALGORITHM options NEWTON_CG and NEWTON_MINRES (Yuezhi Mao)

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  Added sample job for EDA2 calculation with external charges (Yuezhi Mao, Yihan Shao)

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  Renamed sample jobs for variational PA/CTA based on GEN_SCFMAN_EDA2 (Yuezhi Mao, Hengyuan Shen)

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  Added SOC-NTO analysis for TDDDFT and SF-TDDFT (Saikiran Kotaru, Anna Krylov)

General features and improvements:

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  Restored support for IGDESP used by CHARMM (John Herbert)

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  Implemented a memory-efficient GOSTSHYP algorithm (Felix Zeller)

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  Enabled finite-field chemical shielding and magnetizability calculations using gauge-independent atomic orbitals (GIAOs) for HF and MP2 (Jonathan Wong, Brad Ganoe, Tim Neudecker, Adam Rettig, Xiao Liu, Joonho Lee)

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  Resolved issues with:

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    molden output for optimization in libopt3

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    libopt3 Hessian calculations using PCM

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    writing MO coefficients and energies to qarchive file

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    cleaned up topology checking printing

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    fixed printing of RMS of step size during geometry optimization

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

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  Implemented state-specific PCM with RAS-SF (Bushra Alam, Hanjie Jiang, John Herbert, Paul Zimmerman)

Fragment and energy decomposition analysis improvements:

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  Resolved issues with projection-based embedding calculations where frozen (environment) occupied orbitals are not ordered based on energies (Yuezhi Mao)

Miscellaneous:

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  Added comments to DFT SOC calculations for identifying the progress of the job (Saikiran Kotaru)

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  Added warning about not having analytic Hessians for some optimization jobs

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  Added printing to distinguish CPCM1 from CPCM2

Changes to default behavior:

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  Tightened default integral threshold (THRESH) to SCF_CONVERGENCE + 4 and used same threshold for DIIS and GDM

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  Set default of FD_MAT_VEC_PROD to FALSE for VV10 functional (Yuezhi Mao)

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  Turned off automatic evaluation of electrostatic potentils on a grid (Felix Plasser)

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  Set finite difference as default for energy derivatives in electric field (Yuezhi Mao)

General features and improvements:

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  Next-generation interface of Q-Chem with external tools (generation of archive files in the HDF5 format)

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  Implemented the nuclear-electronic orbital CCSD (NEO-CCSD) method (Fabijan Pavosevic, Sharon Hammes-Schiffer)

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  Implemented NEO-TDDFT analytical gradient and Hessian (Zhen (Coraline) Tao, Patrick E. Schneider, Sharon Hammes-Schiffer)

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  Enabled subset selection of atoms in NMR $J$-coupling calculations (JOBTYPE = ISSC) via spin input section

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  Disabled steepest descent in geometry optimization with fixed atoms

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  Added delocalized natural internal coordinate optimization in new optimizer

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  Updated geometry in the MolDen file for each step in finite difference optimizations (John Herbert)

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  Stabilized density fitting for JK and MP2

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  Set new optimizer as default for unconstrained optimization (GEOM_OPT_DRIVER = LIBOPT3)

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  Added the minimal-augmented and heavy-augmented versions of the Karlsruhe basis sets (John Herbert)

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  Removed MPI support

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  Resolved issues with:

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    incorrect Hirshfeld charges based on molecule input orders (Abdulrahman Aldossary)

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    not-a-number (NAN) errors in SOC calculations

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    missing nuclear repulsion energies in Fock projection (BASIS2) calculations

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    removed restriction on number of atoms (MAX_ATOM) that can be included in random search and basin hopping

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    ordering of localized MOs in formatted checkpoint files (Abdulrahman Aldossary)

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    missing ECP for the def2-SVPD basis set

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    failure to compute NMR properties with linearly dependent basis sets

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    parsing input files with 100k+ lines

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    character table of C3 point group

Density functional theory and self-consistent field:

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  Accelerated convergence of the SCF algorithm ADIIS and add a new combined algorithm option ADIIS_DIIS. (Yuezhi Mao)

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  Enabled gauge-independent atomic orbitals (GIAOs) in SCF calculations using GEN_SCFMAN (Brad Ganoe, Tim Neudecker, Joonho Lee, Adam Rettig, Jonathan Wong)

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  Disabled user setting of coefficients (via HFK_LR_COEF/HFK_SR_COEF) if using built-in range-separated functionals

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  Implemented frequency calculation and analytic Hessian for the VV10 functional (Jiashu Liang)

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  Enabled generation of formatted checkpoint files in CIS/TDDFT calculations with frozen occupied/virtual orbitals via GUI = 2 (Yuezhi Mao)

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  Enabled STATE_ANALYSIS for the new plot section (PLOT = 1) (Yuezhi Mao)

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  Performed consistency check on TDKS Fock matrices based on the SCF convergence threshold (SCF_CONVERGENCE) instead of the field amplitude (John Herbert)

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  Added new energy density functionals: revSCAN, regSCAN, r++SCAN, r2SCAN, r4SCAN, TASK, mTASK, regTM, rregTM, revTM

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  Enabled computing spin-orbit couplings (SOC) (1-electron and 2-electron mean-field) with TDDFT (both restricted and unrestricted) and spin-flip TDDFT (SF-TDDFT) (Saikiran Kotaru, Ana Krylov)

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  Implemented analytic gradient for density-corrected DFT (DC-DFT) for self-interaction correction (Marc Coons, Bhaskar Rana, John Herbert)

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  Resolved issues with:

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    incorrect results of fractional electron SCF calculations using GEN_SCFMAN (Yuezhi Mao)

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    hanging qints (USE_LIBQINTS = true) jobs with large number of OpenMP threads

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    non-variational initial SCF guess for ADIIS (Yuezhi Mao)

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    incorrect memory estimation in TDDFT/TDA calculations

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    crash of TDA excited state frequency jobs

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    crash of geometry optimization with fixed atoms

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    frequency calculations using basis functions with g or higher angular momenta

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    sign error with TDDFT spin-orbit coupling calculations (Nicole Bellonzi)

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    crash of projection-based embedding calculations (Yuezhi Mao)

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    incorrect result of RPA TDDFT frequency using non-Pople basis set

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    insufficient memory allocation for NMR calculations with meta-GGA functionals

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    erroneous results in DC-DFT calculations using hybrid functionals with larger basis sets (Marc Coons, Bhaskar Rana, John Herbert)

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    crash of excited state potential energy surface scans with CIS/TDDFT (John Herbert)

Correlated methods:

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  Implemented EOM oscillator strengths in velocity and mixed gauges (Josefine Andersen, Sonia Coriani)

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  Implemented CCSD optical rotation evaluation (Josefine Andersen, Kaushik Nanda)

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  Implemented the fragment charge difference (FCD) scheme in RASMAN2 (Chou-Hsun (Jeff) Yang, Aaditya Manjanath, Chao-Ping (Cherri) Hsu)

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  Implemented complex-valued CC2, RI-CC2, and RI-CCSD (Cansu Utku, Garrette Paran, Thomas Jagau)

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  Implemented the complex absorption potential (CAP) method in AIMD calculations (Jerryman A. Gyamfi, Thomas Jagau)

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  Implemented the v2RDM-CASSCF-PDFT method using density fitted basis sets (Mohammad Mostafanejad, Run Li, A. Eugene DePrince III)

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  Resolved formatting error in output of SOC calculation with RAS-CI method (Abel Carreras, David Casanova)

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

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  Implemented projection-based embedding with complex basis functions (Valentina Parravicini, Thomas Jagau)

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  Enabled user-defined permittivity grid for Poisson equation solver (PEqS) (Suranjan Paul)

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  Improved PCM printing (John Herbert)

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  Implemented CIS and TDDFT wavefunction overlaps including their spin-flip variants for (A)FSSH (Theta Chen, Junhan Chen, Zuxin Jin, Vishikh Athavale, Vale Cofer-Shabica, Joe Subotnik)

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  Resolved issues with QM/MM optimzation not reading previous MOs as a guess for the next cycle

Fragment and energy decomposition analysis:

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  Implemented pairwise fragment excitation energy decomposition analysis (EDA) in QM/EFP calculations (Lyudmila Slipchenko)

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  Increased the maximum angular momentum of basis functions to 5 for XSAPT calculations

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  Implemented SPADE- and ALMO-based partitioning schemes for electric field calculations (Yuezhi Mao)

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  Implemented a new MP2 EDA scheme and added a non-perturbative polarization analysis for DFT EDA (Kevin Ikeda, Hengyuan Shen)

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  Enabled ALMO-CIS/TDA calculations with excitation amplitudes localized on one fragment (Yuezhi Mao)

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  Enabled ALMO-CIS/TDA calculations with excitation from one fragment’s occupied orbitals to all virtuals in the system (Yuezhi Mao)

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  Enabled ALMO-CIS/TDA calculations with excitation from one fragment’s occupied orbitals to another’s virtual orbitals (Yuezhi Mao)

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  Enabled user-defined occupied-virtual pairs in ALMO-CIS/TDA calculations (Yuezhi Mao)

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  Resolved miscellaneous issues with ALMO-CIS and excited-state ALMO-EDA calculations (Yuezhi Mao)

Miscellaneous:

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  Printed orbital kinetic energies using SCF_PRINT = 3

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  Enabled EXTERNAL_CHARGES specification in an external file (Vale Cofer-Shabica, Joseph Subotnik)

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  Added parameter check for many-body dispersion calculations (John Herbert)

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  Restored finite difference for wB97M2 and the XYG series of energy functionals

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  Restored finite difference banner for SA-SF-RPA