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Release log for Q-Chem 5.0


Download Q-Chem 5.0

Release log for Q-Chem 4.4

[New features and methods]
- New density functional: revM06-L
- Analytic evaluation of the nuclear hessian with effective core potentials
- Added support for long-range corrected density functionals in spin-flip TD-DFT nuclear gradient calculations
- Several changes in the SAD guess that improve SCF convergence
- Improved shared-memory parallel performance in DFT frequency calculations
- Reduced disk utilization in coupled cluster and equation of motion jobs
- Improved handling of near-zero eigenvalues in the atomic basis overlap matrix
- Resolved an issue that caused incorrect accumulation of the components of the ECP nuclear gradient and numerical ECP nuclear hessian
- Resolved several memory issues with the evaluation of MO integrals and nuclear gradients using CC/EOM
- Resolved memory issue in computing Cholesky decomposition of the integrals in CC/EOM jobs
- Resolved symmetry-related issues in computing Hirshfeld charges for SM12
- Corrected energy printout in dual-basis SCF calculations

[New features and methods]
- Spin-adapted version of SF-TDDFT (Xing Zhang, John M. Herbert)
- DFT-C empirical correction for BSSE (Jonathon Witte, Martin Head-Gordon)
- Simplified calculation of singlet states in the solvent-field of a triplet state using ADC/SSPCM
- Improved memory defaults in CC/EOM computations
- Improved handling of small deviations in orbital symmetry when setting up CC/EOM calculations
- More user-friendly input of $plot section
- Resolved an instability forcing standard electronic orientation that lead to small errors in non-orbital-invariant post-HF energies
- Resovled an issue that prevented using reconstructed Cholesky-decomposed two-electron integrals in CC calculations
- Resolved an issue that results in the incorrect analytical gradient of non-equilibrium PCM with post-HF methods
- Resolved issues with running real-time TDDFT computations with long-range-corrected density functionals
- Resolved an issue that results in errors in the IEF-PCM gradient in parallel runs
- Resolved an issue that caused CPCM-CG frequency calculation crashes
- Resolved an issue that prevented reading the $molecule section from a previous calculation if the molecule contains ghost atoms
- Resolved issues with excited-state density plotting

[New features and methods]
-New implementation of effective core potentials
-Analytic gradients for resolution-of-the-identity and Cholesky-decomposed coupled-cluster and equation-of-motion (RI/CD-CC, RI/CD-EOM) theories
-Analytic gradients for the complex-absorbing potential--equation-of-motion (CAP-EOM) method
-Non-adiabatic couplings at the CC and EOM levels of theory
-Self-consistent SS-PCM equilibrium solvation for ADC excited states
-Fast time-dependent density functional theory for the X-Ray absorption spectroscopy in large systems
-Frozen density embedding at the algebraic diagrammatic construction (ADC) level of theory
-Global-density-dependent scheme for optimizing the range-separation parameter in long-range-corrected density functionals
-Vibrational mode localization
-RAS(S,2h,2p)-SF method
-New propagators for real-time TDDFT
-Poisson equation boundary conditions
-Derivative couplings via ab-initio Frenkel-Davydov exciton model
-Non-Equilibrium Greens function (NEGF) method for Molecular Junction
-Compute XES and RIXS spectra from Kohn-Sham DFT
-Random search structure optimisation for molecular/atomic clusters
-Computation of dipoles and polarizabilities using the finite difference method
-Solvent-excluded surface for PCM
-Non-orthogonal CI-MP2
-New exchange-correlation functionals optB88, PBE-GX
-Local XC: HLE16, KT1, KT2, KT3
-Hybrid XC: CAM-QTP00, CAM-QTP01, rCAM-B3LYP, WP04, WC04, TPSS0
-SG-2 and SG-3 integration grids
-D3 corrections
-PBEh-3c gCP "low-cost" method
-Bonded EDA
-Adiabatic EDA
-EDA based on symmetry-adapted perturbation theory (SAPT) + constrained DFT (CDFT)
[Performance improvements ]
-Shared-memory parallel occ-RI-K algorithm for energy and gradients
-Improved shared-memory parallel RI-MP2 algorithm
-Improved shared-memory parallel algorithm for CC and EOM analytic gradients
-Improved shared-memory parallel CCSD(T) algorithm
-Shared-memory parallel implementation of constrained DFT
-Improved shared-memory parallel performance of analytical frequency calculations
-Improved shared-memory parallel performance and memory management in CIS and TDDFT calculations
-Resolved numerical issues that caused spurious negative eigenvalues of the AO overlap matrix
-Resolved an issue that prevented user-specified van-der-Waals radii in PCM calculations