StudDFT: A quantum chemistry program for educational and research purposes

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$^2$SCAN), global hybrid (B3LYP, PBE0) and range-separated hybrid ($ω$B97, $ω$B97X, $ω$B97X-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 $μ$Ha for HF, MP2, and the LDA, GGA, and global hybrid functionals except PBE and PBE0, whose systematic shifts of several tens of $μ$Ha 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$\times$10$^{-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.

Source: arXiv:2610.37483v1 - http://arxiv.org/abs/2610.37483v1 PDF: https://arxiv.org/pdf/2610.37483v1 Original Link: http://arxiv.org/abs/2610.37483v1