dftenergyminer - script series for Gaussian 16 output files analysis (n.1)

Bash Linux only script to parse Gaussian 16 output files for DFT calculations, including TD. Extracts energies (SCF, TD-DFT, thermochemistry) and HOMO-LUMO orbitals. Processes all .log/.out files in directory, outputs one CSV file (having TXT extension).

Features

• Extracts SCF energy, TD-DFT energy (if present)
• Frequency calculation check - detects if frequencies were computed and checks for imaginary values
• Extracts zero-point energy, enthalpy, and free Gibbs energy Requires frequency calculation
• Extracts HOMO and LUMO orbital energies for alpha and beta spins
• Automatic processing of all .log and .out files in current directory
• Output file with date prefix (YYYYMMDD_gaussian_results.txt) saved in current directory
• No external dependencies

Input Requirements

• Gaussian 16 output files (.log, .out) from DFT calculations
• Supports both ground state and TD-DFT calculations
• Frequency calculations required for thermochemical properties

How to run it

./dftenergyminer.sh Detailed instructions on how to run the script are reported at the beginning of the script (file: dftenergyminer.sh).

Output file

CSV file with naming format: YYYYMMDD_gaussian_results.txt Output columns:

• File name
• Frequencies (OK/error/not present)
• E (hartree)
• E TD-HF/TD-DFT (hartree)
• E+ZPE (hartree)
• H (hartree)
• G (hartree)
• HOMO alpha (hartree)
• LUMO alpha (hartree)
• HOMO beta (hartree)
• LUMO beta (hartree)

Citation

J.G. Vitillo, 'dftenergyminer.sh', https://github.com/jennygvitillo/dftenergyminer (2025).

Italiano

Script bash Linux per analizzare file output di Gaussian 16 per conti DFT, anche TD. Estrae energie e orbitali HOMO-LUMO. Elabora automaticamente tutti i file .log/.out nella directory e salva i risultati in un file CSV (ossia valori separati da virgola) ma con estensione TXT.

• Estrae energie SCF, TD-DFT (if present)
• Controllo calcolo delle frequenze - verifica se le frequenze sono state calcolate e se ci sono valori immaginari
• Estrae energia con zero-point, entalpia e energia libera di Gibbs Richiede calcolo frequenze
• Estrae energie orbitali HOMO e LUMO per spin alpha e beta
• Elaborazione automatica di tutti i file .log e .out nella directory corrente
• File di output con prefisso data (YYYYMMDD_gaussian_results.txt) salvato nella directory corrente
• Nessuna dipendenza esterna

Istruzioni dettagliate su come usare lo script sono riportate nella parte iniziale dello script stesso (file: dftenergyminer.sh).