Home

Welcome to the pyGSM wiki!

Intro

PyGSM is a reaction path and geometry optimization package. GSM was previously written in C++ but was difficult to modify and compile. PyGSM attempts to overcome these challenges to allow for easy prototyping (e.g. custom calculations), improved readability, and greater cross-platform support.

There are a number of changes to this code from the previous code, most greatly is the use of the level of theory object, potential energy surface object, and the separation of the GSM subtypes (e.g. single-ended and double-ended). These changes allow for greater modularity but require understanding the building blocks.

To prepare our users for this radically new system we outline the basic building blocks in the pages that follow.

Current Capabilities

• geometry optimization
• minimum energy crossing point optimization
• minimum energy conical intersection optimization
• single-ended GSM (no exact TS optimization yet)
• double-ended GSM (no exact TS optimization yet)

In development

• single-ended GSM for crossings points and conical intersections
• exact TS optimization

Future

• single-ended and double-ended GSM for seams
• hybrid delocalized condensed-phase