T

TCCM

The program computes theoretical CID mass spectra. To do so, it takes a molecule in XYZ format, optimizes its geometry, calculates its normal modes and frequencies, samples those normal modes within a microcanonical approach, creates initial condition files for a given number of trajectories, runs those trajectories using Born-Oppenheimer molecular dynamics, and analyzes the results as a Collision Induced Dissociation mass spectrum.

This program calculates the energy of a triangulene or a graphene nanoisland -GNI- using a Huckel matrix, and diagonalizes it.

DFT calculations in Orca for the assignments in the MQT I course.

This program solves the Evaluation Exercises for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.

This program solves the second exercise of the final project for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.

This program solves the first exercise of the final project for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.

This repository has all the "preparatory" exercises for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.