Ab-inito chemistry program
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
independent Schrödinger equation. It runs on a wide range of
architectures ranging from individual workstations to symmetric
multiprocessors to massively parallel computers. Its design is object
oriented, using the C++ programming language.
| Command | Description |
|---|---|
| molrender | The molrender program reads a molecule from an input file and can render it in a... |
| mpqc | The Massively Parallel Quantum Chemistry program (MPQC) computes the properties... |
| mpqcrun | The mpqcrun program simplifies running MPQC. |
| scls | The scls program is used to list objects in checkpoint files. |
| scpr | The scpr program is used to print out objects in checkpoint files. |