Gaussian 16 AVX2 version and C01 revision single point energy refinement using the geometry optimised structure from the corresponding def2tzvp calculation
Gaussian 16 AVX2 version and C01 revision single point energy refinement using the geometry optimised structure from the corresponding def2tzvpp calculation
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate...
