This repository contains two electronic structure theory tutorials for the annual Summer Theoretical and Computational Chemistry (STACC) Workshop hosted by Georgia Tech. The tutorials are written specifically for undergraduate students who have little to no experience in computational chemistry and access to Georgia Tech's computing resources. Tutorials are provided for both PBS and SLURM resource managers.
Lab 2 guides the student through:
- reading and editing Psi4 input files with annotated input files in the instructional PDF
- computing energies of H2 (at different bond lengths) with UHF, RHF, and CCSD
- submitting jobs to a cluster
- creating and analyzing the UHF, RHF, and CCSD PES
- drawing conclusions regarding bond breaking with UHF vs RHF
Lab 3 guides the student through:
- reading and editing Psi4 input files with annotated input files in the instructional PDF
- optimizing the geometry of water with HF, MP2, CCSD(T) and cc-pVDZ, cc-pVTZ
- computing vibrational frequencies of water with all methods previously indicated
- reading Psi4 input files (and using commands such as 'grep')
- noting level of theory performance based on comparing theoretically determined bond length, angle, and normal modes to experimental values