test

1. 1. Introduction

This program manages several different static calculations starting from a single structure of a system, similar to the typical functionality of a quantum chemistry package. Currently, the following functionalities are implemented:

• Energy/gradient calculation (single point)
• Frequency calculation (Hessian + Normal modes in molden format
• Geometry optimization to a local minimum
• Transition state (TS) optimization
• Reaction path optimization (IRC), starting from a TS