Release log for Q-Chem 5.1

 

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Release log for Q-Chem 5.0

 
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)
- Veriational 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