Release log for Q-Chem 5.1

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Release log for Q-Chem 5.0

 

 

5.1.2 Release

New features and methods

- Added support for GPU accelerated calculations using the BrianQC 0.8 module
- Increased maximum angular momentum available for molecular NMR calculations (Joerg Kussmann)
- Enabled evaluation of transition properties using CVS-EOM (Marta Lopez Vidal)
- Increased maximum angular momentum supported by basis set projection in dual-basis SCF calculations
- Enabled user control over subspace size in RAS-CI calculations
- Enabled the evaluation of Raman intensities with ECPs
- Automatic SAD guess for SCF calculations with general basis sets (Kevin Fenk)

Improvements and bugfixes

- Improved memory footprint in large DFT frequency calculations
- Improved SCF convergence diagnostics for jobs with diffuse basis sets
- Improved stability and memory management in molecular integral evaluation for CC and EOM jobs that use basis sets with high angular momentum
- Improved the performance of CC/EOM nuclear force calculations
- Improved shared-memory parallel performance of DFT frequencies with range-separated hybrid density functionals
- Resolved an issue with incorrectly computed forces when using spin-flip DFT in conjunction with PCM solvation models
- Resolved an issue with geometry optimization jobs that set a large number of optimization cycles
- Resolved an issue with evaluating the ECP contribution in dual-basis SCF calculations
- Resolved a correctness issue in evaluating NMR chemical shifts on affected hardware
- Resolved a performance issue in evaluating CC/EOM nuclear gradients
- Resolved an issue that caused incorrectly computed NMR shieldings with pure density functionals
- Several improvements in unrestricted ALMO-EDA (Yuezhi Mao)
- Resolved a correctness issue with evaluating spin-orbit couplings at the TD-DFT level of theory (Note: due to an error, this item was omitted on the original change log and added on October 4, 2019)

 

5.1.1 Release

New features and methods

- RASCI-srDFT method (A. Carreras, D. Casanova)
- wB97M(2) density functional (N. Mardirossian, M. Head-Gordon)

Improvements and bugfixes

- Improved shared memory parallel performance of large DFT frequency jobs
- Improved performance of GPU-accelerated SCF calculations due to an upgrade to BrianQC 0.7
- Improved implementation of the TPSS density functional to prevent numerical issues
- Improved parametrization in the MBD-vdW method (D. Barton)
- Resolved an issue that caused some DFT frequency jobs with implicit solvent to crash
- Resolved an issue that caused crashes in some geometry optimization jobs with linear dependencies in the basis set
- Resolved an issue in the implementation of the SVP-CMIRS model
- Resolved an issue that caused some calculations to crash on macOS when loading basis set information
- Resolved an issue that caused some ASCI calculations to crash

 

5.1.0 Release

New features and methods

- New SCF engine
- Improved shared memory parallel RI-MP2 gradient
- General response theory for canonical HF/DFT MOs and ALMOs
- HF/DFT EPR properties: hyperfine, nuclear quadrupole/EFG tensors
- QM/MM hessian (QM atoms) for CIS and TDDFT
- Natural transition orbital analysis for the two-photon transitions
- Natural transition orbital analysis for the complex-valued EOM wave functions
- Core-valence-separated equation-of-motion EE/IP with energies, state properties and transition properties
- Finite-difference evaluation of non-linear properties
- Frozen and restrained potential energy scans
- Extend the ESP charge fitting procedure to the computation of RESP charges
- Decomposition of TDA and TDDFT excitation energies
- GPU version of ab initio Frenkel-Davydov exciton model
- CASSCF and adaptive sampling CI
- Energy decomposition analysis for CIS/TDDFT-TDA excited states
- Perturbative ALMO-CTA and COVP analysis in EDA2
- Poisson boundary conditions for SCF calculations
- Improved Poisson equation boundary conditions - Analytic derivative couplings for computing excitation/vibration energy couplings within the ab initio FrenkelDavydov model
- Energy decomposition analysis from symmetry-adapted perturbation theory and constrained DFT (SAPT/cDFT-EDA)
- Variational 2-RDM method (v2RDM) and v2RDM/CASSCF method
 

Performance improvements

- Improved performance, reduced disc usage by ccman2
- Improved performance of energies and analytic gradients for Cholesky-decomposed and resolution-of-identity CCSD and EOM-CCSD
- Improved performance of shared-memory DFT analytical Hessian
 

Bugfixes

- Resolved issues with CCMAN2
- For unsupported methods, Q-chem exits politely with informative message
- Resolved an issue in non-orthogonal CI involving sign errors in Lowdin pairing
- Resolved an issue with failure of SF-ADC state_analysis
- Modified the ECP reconstruction procedure be consistent with the publication
- Resolved an issue with ECPs in zeolite QM/MM calculations
- Resolved an issue that spin-orbit coupling calculation crashes with AO linear dependency
- Resolved an issue with atom number specification in partial hessian calculation
- Resolved issues with unrestricted/open-shell calculations
- Resolved an issue that AIMD failed to get multipole moments
- Resolved an issue with incorrect unrestricted HF/DFT PCM Hessian
- Resolved an issue that PES scan job hangs with insufficient constraint information

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