COSMO-SMD Initialization (regarding solvent accessible surface area)

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Forum Vet

11:37:40 PM PST - Fri, Jan 8th 2016

Dear Edoapra

 I have applied the patch in the $NWCHEM_TOP with the following information

patching file src/nwdft/scf_dft/dft_scf.F
Hunk #1 succeeded at 1731 with fuzz 2 (offset -68 lines),

but only have got the negligible changes of energies, i.e.,

G(DFT+SMD+D2) = -248.2995362360 (patched)
G(DFT+SMD+D2)= -248.2995362369 (not patched)

G(DFT+SMD)= -248.2873891780(patched)
G(DFT+SMD)= -248.2873891789(not patched).