diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw index c4dcfe90cb..c8edfd8e0b 100644 --- a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw @@ -69,6 +69,7 @@ end cosmo do_gasphase f + do_cosmo_ks cavity ses ndiv xfine end diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 1dc0e794b9..e6ae156de9 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -761,12 +761,12 @@ c c c <-- MN solvation models c - 9973 format(' charge correction applied to potential') + 9973 format(' charge correction applied to potential, ' + $ 'doi: 10.1021/acs.jctc.5c01368') 9972 format(' surface charge correction = ',a) 9971 format(' Cosmo: York-Karplus, doi: 10.1021/jp992097l') 9970 format(' Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799') -c TODO: describe the GEPOL modifications and publish a new article - 8870 format(' SES surface, doi: 10.1002/jcc.540151009, ??') + 8870 format(' SES surface, doi: 10.1021/acs.jctc.5c01368') 9969 format(' Using -Lebedev- grid') 9968 format(' -iangleb',I4) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 2796d07b3b..5ae16a020b 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -378,8 +378,6 @@ c cosmo_cavity = COSMO_CAVITY_VDW else if (inp_compare(.false.,'ses',token)) then cosmo_cavity = COSMO_CAVITY_SES -c use KS model by default when using SES cavity - do_cosmo_model=DO_COSMO_KS c correct potential when using SES cosmo_ptcor=.true. else diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index a24de7caff..38107e4050 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -457,6 +457,12 @@ C> "Treatment of the outlying charge in continuum solvation models", C> J. Chem. Phys. (1996) 105, pp 9972–9981, DOI: C> C> 10.1063/1.472829. +C> +C> [12] R. de P. Soares, D. Mejía-Rodriguez, E. Aprà, +C> "Recent Improvements to the NWChem COSMO Module", +C> J. Chem. Theory Comput. (2025), DOI: +C> +C> 10.1021/acs.jctc.5c01368. C> subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, & efcc,efcs,msrf,efcz,efczz,efciat,ratm, @@ -1144,7 +1150,7 @@ c scaling factors or Lagrangian multipliers then additional c correction terms are needed to ensure the expressions agree. c c A consistent correction is to recalculate the total potential -c with the corrected charges (see Ref. [11] and cosmo_ptcor above). +c with the corrected charges (see Ref. [11,12] and cosmo_ptcor above). c After that, adjust the elec potential accordingly, with a c constant nuclear potential. This makes both formulations c agree and also makes scale and Lagrangian corrections