qcresults
Reconstruct ESP and electric field data from existing QC records
Classes
bool(x) -> bool
Functions
Computes the ESP and electric field for a particular molecule on a specified grid and using the specified settings.
A function which will re-construct the ESP and optionally the electric field from a set of wavefunctions that have been computed by a QCFractal instance using the Psi4 package.
Reconstructs a density matrix from a QCFractal wavefunction, making sure to order the entries in the ordering that psi4 expects (e.g.
Exceptions
An exception raised when the PCM settings found in the 'pcm__input' entry of an entries keywords cannot be safely parsed.
An exception raised when a result does not store the required information about a computed QM wavefunction.