* Psi4 is now available on CondaForge, so install from there if requested. * Psi4 crashes if asked to optimize and atom, so change to doing a single point energy is optimization is requested for and atom.
2023.8.22
* Added structure to the orbital plots * Fixed a bug if the default number of cores was not 'available'
2023.6.4
* Added thermochemistry substep to compute the vibrational and other corrections for thermochemistry. * Added ability to create .cube files for plotting the density and orbitals.
2023.2.21
* 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.