From NWChem
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| 7:09:23 AM PST - Fri, Nov 18th 2011 |
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| Grid-based approaches are required to calculate exchange-correlation functional integrals and corresponding focks. I want to ask if NWChem considers grid pruning to reduce the grid number. If so, what is its criterion? thank you!
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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| 3:50:03 PM PST - Fri, Nov 18th 2011 |
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Neil
NWChem does use a grid pruning approach pretty similar to what other LCAO DFT codes are using. Some good references for this topic are
C.W. Murray, N.C. Handy, and G.J. Laming, Quadrature schemes for integrals of density functional theory, Mol. Phys. 78 (1993) 997, doi:10.1080/00268979300100651.
P.M.W. Gill, B.G. Johnson, and J.A. Pople, A standard grid for density functional calculations, Chem. Phys. Lett. 209 (1993) 506-512, doi:10.1016/0009-2614(93)80125-9.
O. Treutler and R. Ahlrichs, Efficient molecular numerical integration schemes, J. Chem Phys 102 (1995) 346-354 doi:10.1063/1.469408
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