StudDFT: A quantum chemistry program for educational and research purposes
Abstract
StudDFT is a quantum chemistry program for Hartree--Fock (HF), density functional theory (DFT), and second-order Møller--Plesset (MP2) calculations of small and medium-sized molecules. It is intended primarily for teaching and student research, but its accuracy suffices for routine research calculations. Version 1.30.2 implements the RHF/UHF, RKS/UKS, and RMP2/UMP2/PUMP2 schemes in Gaussian basis sets, including effective core potentials (ECP); LDA, GGA (BLYP, BP86, BPW91, PBE), meta-GGA (r2SCAN), global hybrid (B3LYP, PBE0) and range-separated hybrid (ωB97, ωB97X, ωB97X-D) functionals; analytical gradients and Hessians; geometry optimization, transition-state and reaction-path (IRC) searches, potential energy surface scans, harmonic frequencies and IR intensities, thermochemistry, counterpoise corrections, D3(BJ) dispersion, polarizable continuum solvation, density fitting (RI-J/RI-JK), linear-response TDDFT, and fractional-occupation smearing. The program has been verified against ORCA and PySCF on 50 molecules (30 for optimizations): the mean absolute deviations of the single-point energies do not exceed 7 μHa for HF, MP2, and the LDA, GGA, and global hybrid functionals except PBE and PBE0, whose systematic shifts of several tens of μHa are traced mainly to the value of μ in the PBE exchange; those of the optimized interatomic distances and harmonic frequencies do not exceed 1.2×10−4 Å and 1.2 cm−1. Corrections made since the first public version (0.82), mainly affecting vibrational frequencies, are documented with their effect on the verification results. Unlike large multi-language packages, StudDFT is a monolithic Fortran code with OpenMP parallelization, which simplifies its use in courses. Binaries for Windows and Linux, the documentation, and all test inputs and outputs are freely available.
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BibTeX
@misc{ignatov2026studdft,
title = {{StudDFT: A quantum chemistry program for educational and research purposes}},
author = {Stanislav K. Ignatov},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.37483},
eprint = {2610.37483},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.37483},
}
RIS
TY - UNPB
TI - StudDFT: A quantum chemistry program for educational and research purposes
AU - Stanislav K. Ignatov
PY - 2026
DA - 2026/10/27
PB - arXiv
DO - 10.48550/arxiv.2610.37483
UR - https://arxiv.org/abs/2610.37483
AB - StudDFT is a quantum chemistry program for Hartree--Fock (HF), density functional theory (DFT), and second-order Møller--Plesset (MP2) calculations of small and medium-sized molecules. It is intended primarily for teaching and student research, but its accuracy suffices for routine research calculations. Version 1.30.2 implements the RHF/UHF, RKS/UKS, and RMP2/UMP2/PUMP2 schemes in Gaussian basis sets, including effective core potentials (ECP); LDA, GGA (BLYP, BP86, BPW91, PBE), meta-GGA (r^2SCAN), global hybrid (B3LYP, PBE0) and range-separated hybrid (ωB97, ωB97X, ωB97X-D) functionals; analytical gradients and Hessians; geometry optimization, transition-state and reaction-path (IRC) searches, potential energy surface scans, harmonic frequencies and IR intensities, thermochemistry, counterpoise corrections, D3(BJ) dispersion, polarizable continuum solvation, density fitting (RI-J/RI-JK), linear-response TDDFT, and fractional-occupation smearing. The program has been verified against ORCA and PySCF on 50 molecules (30 for optimizations): the mean absolute deviations of the single-point energies do not exceed 7 μHa for HF, MP2, and the LDA, GGA, and global hybrid functionals except PBE and PBE0, whose systematic shifts of several tens of μHa are traced mainly to the value of μ in the PBE exchange; those of the optimized interatomic distances and harmonic frequencies do not exceed 1.2×10^−4 Å and 1.2 cm^−1. Corrections made since the first public version (0.82), mainly affecting vibrational frequencies, are documented with their effect on the verification results. Unlike large multi-language packages, StudDFT is a monolithic Fortran code with OpenMP parallelization, which simplifies its use in courses. Binaries for Windows and Linux, the documentation, and all test inputs and outputs are freely available.
ER -