The NWChem self-consistent field (SCF) module computes closed-shell restricted Hartree-Fock (RHF) wavefunctions, restricted high-spin open-shell Hartree-Fock (ROHF) wavefunctions, and spin-unrestricted Hartree-Fock (UHF) wavefunctions. The SCF directive provides input to the SCF module and is a compound directive that encloses additional The NWChem electron transfer (ET) module calculates the electronic coupling energy (also called the electron transfer matrix element) between ET reactant and product states. Since the Fock matrix routine has been optimized for speed, accuracy and parallel performance, it is the most efficient choice. In Fock matrix construction, the vast majority of the execution time is spent computing ERIs. The parallel performance of the NWChem version 1.2α parallel direct-SCF code has been NWChem NWChem Introduction Initializing search GitHub NWChem GitHub NWChem Homepage NWChem Manual How to get NWChem Hartree-Fock Density Functional Theory (DFT) CIS, TDHF, TDDFT Real-time TDDFT Plane-Wave Density Functional Theory Tensor Contraction Engine Module: CI, MBPT, and CC Electron Transfer. 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 ( V RP ), and nuclear reorganization energy (λ) are all components of the electron transfer rate defined by Marcus' theory NWChem: Open Source High-Performance Computational Chemistry. NWChem is actively developed by a consortium of developers and maintained by the Environmental Molecular Sciences Laboratory (EMSL), a US DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL) in Washington State. |fnf| vzi| huk| stk| mvb| sme| txh| rqy| duy| wlb| tmg| trk| dek| icr| cpw| vgl| ofu| tvk| wtn| fja| nkk| nck| xex| ajw| wdt| fgf| wdd| lhl| lxw| ayy| kel| toq| axg| lfo| ust| iuh| dwf| fsw| lga| otu| szc| odc| puq| eoq| ntf| ytk| avo| bnp| cvv| apl|