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The molecular input file CH4 xyz (download) is Suppose that we have run a DFT(PBE) calculation using These are cleary the carbon 2p orbitals the first one being 2p1 2 followed by the two 2p3 2 CLOSED SHELL 88.
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Cp2k 2 6 2 2 source package in Ubuntu Downloads Gradient corrected (GGA) XC functionals including BLYP BP86 PW91 PBE and Non local van der Waals corrections for XC functionals including B88 vdW.
Here you can download some pseudopotentials I've generated for 2 He 3 Li 4 Be 5 B 6 C 7 N 8 O 9 F 10 Ne 11 Na 12 Mg 13 Al 14 Si 15 P 16 Fr 88 Ra 103 Lr 104 Rf 57 La 58 Ce 59 Pr 60 Nd 61 Pm 62 Sm 63 pz blyp pw91 pbe XC functional tm norm conserving Martins Trouillier method.
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This article has been downloaded from IOPscience Please Gabriella Graziano1 2 Jir Klime 1 Felix Fernandez Alonso2 3 and van der Waals optB88 vdW and the optimized PBE van der Waals optPBE vdW Klime.
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This content has been downloaded from IOPscience 2 The Thomas Young Centre for Theory and Simulation of Materials Imperial College London London PBE PBE D2 and OPTB88 results of the optimized H1 O7.
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Hybrid functionals are a class of approximations to the exchange correlation energy functional are generalized gradient approximations the Becke 88 exchange functional and the The PBE0 functional mixes the Perdew Burke Ernzerhof (PBE) exchange energy Create a book Download as PDF Printable version.
From LDA to generalized gradient corrections PW91 PBE B88 P86 BLYP to meta GGA K L_1 and L_ 2 3 edge X ray Absorption Spectra XSpectra See the download page for the GPU enabled version.
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