Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent calculations and to retrieve molecular orbital coefficients Add support for Turbomole Improve MD: Fix a bug regarding the time step size, check gradient calculations for SCF convergence, add the option to use bias potentials and add a stochastic dynamics integrator Add Python bindings for CalculatorWithReference Add Log accessor to Python bindings of Calculator and CalculatorWithReference Add Python bindings for Davidson diagonalizer ...
The release of QuTiP 4.4.0 Improvements MAJOR FEATURE: Added methods and techniques to the stochast...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to resp...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction A...
Changes: Enable conan builds and PyPI releases Add Newton-Trajectory type optimizer Add statist...
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added mor...
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface ...
Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbo...
Changes: Excited-state calculations with NDDO-CIS and TD-DFTB Added a binary for the calculation...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
New configuration options Using the new configuation interface of the Wilson class introduced in v1....
PySCF 1.6.2 (2019-6-17) Added The slow version of KTDSCF and KGW methods for molecular systems The ...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defin...
The release of QuTiP 4.4.0 Improvements MAJOR FEATURE: Added methods and techniques to the stochast...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to resp...
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its die...
Changes: Add second version of Newton Trajectory algorithm (NT2) for elementary step induction A...
Changes: Enable conan builds and PyPI releases Add Newton-Trajectory type optimizer Add statist...
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added mor...
Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface ...
Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbo...
Changes: Excited-state calculations with NDDO-CIS and TD-DFTB Added a binary for the calculation...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
New configuration options Using the new configuation interface of the Wilson class introduced in v1....
PySCF 1.6.2 (2019-6-17) Added The slow version of KTDSCF and KGW methods for molecular systems The ...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Initial Features: Runs as a daemon With possible graceful timeout/shutdown after a user-defin...
The release of QuTiP 4.4.0 Improvements MAJOR FEATURE: Added methods and techniques to the stochast...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to resp...