3D-Bioinfo-PT Introductory Workshop

Introduction to Quantum Mechanics

Sérgio F. Sousa ([email protected])

UCIBIO/REQUIMTE – BioSIM – Departamento de Biomedicina, Faculdade de Medicina da Universidade do Porto, Portugal

IQTB, Oeiras, September 22-23, 2022

1. Installing ORCA

Files available in the ORCA forum, upon registration:


2. Setting up ORCA

Detailed instructions available here:


3. Example Molecules

File: nicotine.xyz

File: n2.xyz

4. Example of Input for Geometry Optimization

File: calc_opt.inp

! HF 6-31G(d) Opt
# My first ORCA calculation
* xyzfile 0 1 nicotine.xyz


File: calc_opt.out

File: calc_opt_traj.xyz

File: calc_opt.xyz

5. Example of Input for Single Point Energy Calculation

File: calc_sp.inp

! HF 6-311+G(d,p)
# My first Freq calculation
* xyzfile 0 1 calc_opt.xyz


File: calc_sp.out

6. Example of Input for Frequency Calculations

File: calc_freq.inp

! HF 6-31G(d) Opt Freq
# My first SP calculation on a pre optimized geometry
* xyzfile 0 1 calc_opt.xyz


File: calc_freq.out