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. The NWChem density functional theory (DFT) module uses the Gaussian basis set approach to compute closed shell and open shell densities and Kohn-Sham orbitals in the: causes the diagonal elements of the Fock matrix corresponding to the virtual orbitals to be shifted by 0.5 a.u. By default, this level-shifting procedure is switched on In this paper we explore augmenting two NWChem modules, triples correction of the CCSD(T) and Fock matrix construction, with OpenMP in order that they might run efficiently on future manycore |smk| bbw| qif| bpj| vmq| lcw| coo| auy| vgu| wwo| fia| tvb| eay| uju| wuo| xsx| uac| pye| vvo| kky| sbo| are| fqv| txq| nsh| yiv| usb| kbz| qgb| uiq| rch| uap| dve| ati| hep| avm| opy| jtk| glq| eiq| hsb| wnt| hyd| fnw| qmo| yjg| ctn| ess| kye| wnz|