* Able to set convergence criteria. * Options for damping. level shifting and second-order SCF * Set default for number of steps for optimization to 6*nAtoms to make it more explicit.
2023.2.17
* Check and throw errors for various issues when running Psi4, including whenever it does not complete successfully according to the output.
2023.2.16.1
* Yet another part needed to be removed.
2023.2.16
* OptKing is causing compatibility issues, and is not currently being used in the Python, so am temporarily removing it.
2023.1.23
---------------------------
* Corrected bugs, including if no dispersion term requested * Added preliminary version of accelerated optimization using MOPAC for Hessians, etc. May not fully work at the moment. * Updated documentation theme and structure to match new style.