v1.6.0

Commits

• 41458a0: Added Pysis as driver for xtb TS optimizations (Raphaël Robidas)

v1.5.4

Commits

• 2dd1769: Added support for special basis sets in Gaussian (like SDD) (Raphaël Robidas)

v1.5.3

Commits

• 984e085: Updated the documentation (Raphaël Robidas)
• 0e3124b: Fixed the 'default' solvation radii for PCM/CPCM in Gaussian (Raphaël Robidas)

v1.5.2

Commits

• b116647: Improved/fixed functional data (Raphaël Robidas)
• 99b4ca3: Replaced explicit custom basis sets with builtin basis sets in ORCA when available (Raphaël Robidas)
• e774b95: Fixed formatting issue with C auxiliary basis sets and solvation in ORCA (Raphaël Robidas)
• 9f1c8e0: Updated the README and the documentation (Raphaël Robidas)

v1.5.1

Commits

• 669f0f3: Updated the documentation (Raphaël Robidas)
• bcdd713: Minor improvements to basis set data (Raphaël Robidas)
• 2c38703: Added option to parse charge and multiplicity from file names (Raphaël Robidas)
• 8049ecb: Added explicit memory specification in ORCA input files (Raphaël Robidas)
• f2d1669: Corrected name handling (Raphaël Robidas)

v1.5.0

Commits

• d711598: Added 'auto' as initial constraint value to use the current value (Raphaël Robidas)
• 574f100: Added official support for auxiliary basis sets, MP2 and CC methods (Raphaël Robidas)

v1.4.4

Commits

• 85569a9: Fixed xtb TS using ORCA (Raphaël Robidas)

v1.4.3

Commits

• 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas)
• ef52249: Began command line xtb support (Raphaël Robidas)
• 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas)
• 79129c5: Fixed missing column title in the documentation (Raphaël Robidas)
• 53dfd23: Added precision to the documentation (Raphaël Robidas)
• 67b9d24: Allowed xtb input files to be written (Raphaël Robidas)
• c0e749f: Added Hessian calculation by default for TS optimizations with ORCA (Raphaël Robidas)

v1.4.2

Commits

• 617df1e: Fixed constrained CREST calculation with no file name (Raphaël Robidas)
• 0e9811e: Minor fix in the documentation (Raphaël Robidas)
• b61e23a: Added error for unsupported solvation options in xtb (Raphaël Robidas)
• e457d9f: Added verification of the availability of the requested calculation type (Raphaël Robidas)

v1.4.1

Commits

• 892fe7a: Fixed xtb command creation when using only raw xyz (Raphaël Robidas)
• 1373121: Added confirmed specifications for xtb (Raphaël Robidas)
• b6e1967: Fixed G16 confirmed specifications and alternate specification syntax (Raphaël Robidas)