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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Logan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The SCCS parameters alpha and beta affect only the (non-electrostatic) repulsion and the dispersion energy terms, respectively. The electrostatic solvation free energy
is not affected by these parameters. Check the CP2K <a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html">
manual</a> and the corresponding <a href="https://aip.scitation.org/doi/10.1063/1.3676407">
reference</a> for details.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The default values for RHO_MIN and RHO_MAX should give reasonable results for neutral systems. If the results for the solvation energies are fine, then there is no need
to change these parameters.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Yes, SCCS works fine for non-PBC. For charged systems it is even mandatory to use non-PBC (0-periodicity), e.g. by employing MT.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">I also suggest to use the latest CP2K version 2023.1 with the revised SCCS printout.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Logan Ward <ward.logan.t@gmail.com><br>
<b>Date: </b>Monday, 20 February 2023 at 18:03<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18471] SCCS Parameters: No change with Alpha and Beta<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I am running solvation energy computations for isolated molecules, and finding that my choices of Alpha and Beta do not affect the output energy. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><br>
While the solvation energies match well to PCM without tuning these parameters, the lack of any effect worries me. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">The full input file is shown below, but there are a few points where I'm concerned:<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">- Do I need to change the defaults for RHO_MAX or RHO_MIN?<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">- Does SCCS work fully with non-periodic boundary conditions? <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Logan<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">!!! Generated by ASE !!!<br>
&FORCE_EVAL<br>
METHOD Quickstep<br>
&DFT<br>
BASIS_SET_FILE_NAME GTH_BASIS_SETS<br>
POTENTIAL_FILE_NAME POTENTIAL<br>
&XC<br>
&XC_FUNCTIONAL BLYP<br>
&END XC_FUNCTIONAL<br>
&END XC<br>
&POISSON<br>
PERIODIC NONE<br>
PSOLVER MT<br>
&END POISSON<br>
&SCF<br>
MAX_SCF 10<br>
&OUTER_SCF<br>
MAX_SCF 9<br>
&END OUTER_SCF<br>
&OT T<br>
PRECONDITIONER FULL_ALL<br>
&END OT<br>
&END SCF<br>
&SCCS<br>
ALPHA -29.45<br>
BETA 0.1<br>
GAMMA 29.45<br>
RELATIVE_PERMITTIVITY 37.5<br>
DERIVATIVE_METHOD CD3<br>
METHOD ANDREUSSI<br>
&END SCCS<br>
&MGRID<br>
CUTOFF [eV] 8.163415807310173477e+03<br>
&END MGRID<br>
&LS_SCF<br>
MAX_SCF 10<br>
&END LS_SCF<br>
&END DFT<br>
&SUBSYS<br>
&TOPOLOGY<br>
&CENTER_COORDINATES<br>
&END CENTER_COORDINATES<br>
&END TOPOLOGY<br>
&COORD<br>
C 1.082093052380952258e+01 1.133453319047618990e+01 7.429094119047618960e+00<br>
O 1.076758152380952360e+01 9.918479190476190865e+00 7.390901119047618373e+00<br>
C 9.485502523809524078e+00 9.399504190476189791e+00 7.319581119047618323e+00<br>
C 9.585050523809524492e+00 7.892009190476191094e+00 7.098288119047618139e+00<br>
C 8.281867523809523846e+00 7.173732190476190596e+00 7.445223119047618354e+00<br>
C 7.939781523809523733e+00 6.899449190476190985e+00 8.891974119047617364e+00<br>
C 7.170046523809523897e+00 7.943473190476190382e+00 8.130744119047619733e+00<br>
C 7.417144523809524159e+00 9.408576190476191314e+00 8.432348119047619051e+00<br>
O 8.801966523809523935e+00 9.693925190476191389e+00 8.533224119047618572e+00<br>
H 1.187744352380952506e+01 1.161050519047619112e+01 7.433736119047618551e+00<br>
H 1.034048252380952349e+01 1.177429119047619110e+01 6.541877119047618372e+00<br>
H 1.033506752380952420e+01 1.173072019047619108e+01 8.326848119047618013e+00<br>
H 8.918108523809523902e+00 9.877577190476191760e+00 6.493754119047618900e+00<br>
H 9.853268523809523671e+00 7.711232190476190240e+00 6.052890119047618533e+00<br>
H 1.041464952380952269e+01 7.522907190476191275e+00 7.710534119047618873e+00<br>
H 7.973253523809523458e+00 6.415422190476190778e+00 6.733249119047618692e+00<br>
H 7.443506523809523934e+00 5.967659190476190645e+00 9.139735119047617928e+00<br>
H 8.646955523809523925e+00 7.252218190476190429e+00 9.636019119047618986e+00<br>
H 6.148317523809524232e+00 7.708863190476190397e+00 7.846544119047618615e+00<br>
H 6.959795523809523488e+00 1.003365719047619109e+01 7.645480119047618928e+00<br>
H 6.975102523809523447e+00 9.700901190476191260e+00 9.390809119047618836e+00<br>
&END COORD<br>
&CELL<br>
PERIODIC NONE<br>
A 1.772912600000000083e+01 0.000000000000000000e+00 0.000000000000000000e+00<br>
B 0.000000000000000000e+00 1.780663200000000046e+01 0.000000000000000000e+00<br>
C 0.000000000000000000e+00 0.000000000000000000e+00 1.558312899999999956e+01<br>
&END CELL<br>
&KIND O<br>
BASIS_SET DZVP-GTH<br>
POTENTIAL GTH-BLYP<br>
&END KIND<br>
&KIND H<br>
BASIS_SET DZVP-GTH<br>
POTENTIAL GTH-BLYP<br>
&END KIND<br>
&KIND C<br>
BASIS_SET DZVP-GTH<br>
POTENTIAL GTH-BLYP<br>
&END KIND<br>
&END SUBSYS<br>
&END FORCE_EVAL<br>
&GLOBAL<br>
PROJECT cp2k<br>
PRINT_LEVEL LOW<br>
&END GLOBAL<o:p></o:p></span></p>
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