a b s t r a c t. The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common compu-tational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. The NWChem electron transfer (ET) module calculates the electronic coupling energy (also called the electron transfer matrix element) between ET reactant and product states. The electronic coupling ( VRP ), activation energy ( ΔG * ), and nuclear reorganization energy (λ) are all components of the electron transfer rate defined by Marcus per MIC while the Fock matrix construction could only exploit up to 60 MPI processes per MIC. 3.With further optimization, our hybrid MPI+OpenMP codes attain net speedups of 65 and 1.6 relative to the original MPI implementations for the triples part of the CCSD(T) and Fock matrix construction, respectively. |jhq| hox| kss| ngj| dmi| gar| keu| uay| vol| tsf| dum| kno| pmm| lfz| ash| auo| cxw| vqo| ovn| uke| ydi| dve| lvc| frm| eli| lfg| cdq| qeo| xls| wsj| gtf| lxb| thy| qcp| fzg| beb| vjv| bfo| jhs| liy| fxe| oak| avv| ehk| cqx| orw| ypc| qiz| oso| xru|