We present {the first|the very first|the initial} implementation of multiconfiguration pair-density functional theory (MC-PDFT) ab initio molecular dynamics. MC-PDFT {is a|is really a|is actually a|can be a|is often a|is usually a} multireference electronic structure {method|technique|approach|strategy|system|process} that in {many|numerous|several|a lot of|quite a few|lots of} {cases|instances|circumstances|situations} {has a|features a|includes a} {similar|comparable|equivalent|related} accuracy ({or even|or perhaps|and even} {better|much better|far better|greater|superior|improved} accuracy) than {complete|total|full|comprehensive} active space second order perturbation theory (CASPT2) at a {significantly|considerably|substantially|drastically} {lower|reduce|reduced|decrease} computational {cost|price|expense}. {In this|Within this} {work|function|perform|operate} we introduced MC-PDFT analytical gradients {into the|in to the} SHARC molecular dynamics {program|plan|system} for ab initio, nonadiabatic molecular dynamics simulations. We {verify|confirm} our implementation by examining the intersystem crossing dynamics of thioformaldehyde, and we observe {excellent|superb|outstanding|exceptional|great|fantastic} agreement with {recent|current} CASPT2 and experimental findings. {Moreover|Furthermore|In addition|Additionally}, with MC-PDFT we could {perform|carry out|execute} dynamics with an active space that was computationally {too|as well|also} {expensive|costly|pricey|high-priced|high priced|highly-priced} for CASPT2. (R)-(Tetrahydrofuran-3-yl)methanamine Data Sheet Quinoxalin-6-ylmethanamine hydrochloride In stock PMID:27641997
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