The ab initio electronic structure program Jaguar has a history spanning over two decades. It was designed with a vision to treat larger systems such as those common in drug design and materials science. The distinguishing characteristic of Jaguar is its (optional) use of the pseudospectral approximation, speeding up calculations considerably with only negligible loss of accuracy in most applications. The last several years have seen the addition of the new and often unique features to the program, including vibrational circular dichroism predictions, Fukui functions workflow, significant improvements to the pKa prediction workflow, D3 dispersion correction, B3LYP-LOC and B3LYP-MM a posteriori-corrected functionals, extensive shared and distributed memory parallelization, multiple improvements to the graphical user interface including 3D visualization of properties.

Ab initio electronic structure program Jaguar: New in version 8.0

245th National Meeting (2013)

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