Welcome to pyCADMium!

Python module that uses a prolate spheroidal (PS) coordinate grid to accurately perform computational chemistry calculations on atoms and diatomic molecules. The name is an acronym for “Chemical Atoms in Molecules” that references the idea of chemically significant fragments within a molecule. pyCADMium originated in a proprietary programming language but has been rewritten from the ground up as an open-source alternative.

CONTENTS:

• Installation
• The Coordinate System
• Getting Started
• API Documentation

GRID EXAMPLES:

• Generating a basic Grid
• How to genererate pyCADMiums logo?

KOHN-SHAM DFT ATOM EXAMPLES:

• README: Atoms and Diatomics
• Hydrogen Exact
• Hydgrogen LDA with Plotted Potentials
• Helium LDA
• Beryllium LDA
• Boron LDA
• Carbon LDA
• Nitrogen LDA
• Oxygen LDA
• LDA Neon

KOHN-SHAM DFT DIATOMIC EXAMPLES:

• README: Diatomics
• Sodium LDA
• CO LDA
• O_2 LDA
• F_2 LDA

PDFT INVERSION EXAMPLES:

• README: Inversions
• Be2 PDFT Inversion - WuYang
• H2+ PDFT Inversion
• H2 PDFT Inversion - Orbital Invert
• He2 PDFT Inversion - WuYang
• Li2 PDFT Inversion - Orbital Invert
• H2 ENS PDFT Inversion
• H2 FOO PDFT Inversion
• H2+ ENS PDFT Inversion
• Li2 FOO PDFT Inversion
• Li2 ENS PDFT Inversion
• Li2 FOO PDFT Inversion

DELOCALIZATION AND STATIC CORRELATION EXAMPLES:

• README: Delocalization and Static Correlation Errors.
• Corrected Bond Stretch
• H2PLUS
• H2
• Stretched PDFT H_2
• Stretched LDA H_2
• Stretched PDFT H_2+
• Stretched LDA H_2
• Stretched LDA Li_2

Indices and tables

• Index

• Module Index

• Search Page