ArticleThe journal of physical chemistry. A2026
VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra.
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A software implementation of analytic geometric derivatives of electron-repulsion integrals up to second order is presented for the modeling of vibrational spectroscopies at the level of first-principles Kohn-Sham density functional theory (DFT). In line with the general goals of the VeloxChem program, it targets efficient execution in high-performance computing environments with a hybrid MPI/OpenMP parallelization model and is based on the technique of automatic C++ code generation for high versatility. Gradient calculations scale identically with conventional Fock matrix constructions, and also with the prefactor taken into account, the computational cost of the gradient is significantly lower than that of the self-consistent field (SCF) optimization of the reference state. The Hessian calculation shows a scaling of
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