Psithon Functions: Invoking a Calculation¶
To allow arbitrarily complex computations to be performed, PSI4 is built upon the Python interpreter, with modifications termed Psithon. Sec. Psithon: Structuring an Input File describes the non-standard Python associated with clean molecule, basis, and option specification in the PSI4 input file. This documentation addresses the pure Python side- what functions allow the efficient compiled code to be run, what functions post-process and interact with that output, and how the ordinary (or ambitious) user can extent PSI4‘s functionality.
- Notes on Options
- Single-Point Energy —
energy()
- Property
- Basis Set Superposition Corrections
- Geometry Optimization —
optimize()
andgradient()
- Harmonic Vibrational Analysis and Visualization of Normal Modes —
frequency()
andhessian()
- Database —
database()
- Complete Basis Set
- Spectroscopic Constants for Diatomics
- Function Intercalls
- Embarrassing Parallelism
- Generation of Cube Files —
cubeprop()
- Orbital Visualization with VMD