<span></span>
<p style="margin-bottom: 0in; line-height: 100%;">
Hello,</p>
<p style="margin-bottom: 0in; line-height: 100%;">I would like to use
wB97XD functional (or some other range-separated one) with Au atoms
for which I would like to fit pseudopotential and DZVP basis set.
With pseudopotential I tried to follow what I have found in the test
folder and started from the PBE pseudopotential parameters.</p>
<p style="margin-bottom: 0in; line-height: 100%;">1) I would like to
ask you if the input for the pseudopotential parameters fitting with
wB97XD is reasonable, because I’ve never done such calculations?</p>
<p style="margin-bottom: 0in; line-height: 100%;">2) What would be the
correct strategy to get the DZVP basis set for the Au atoms with
fitted pseudopotential? The only calculation I managed to run
successfully (not sure if it is correct) was to fit the GAUSSIAN
basis set. However, for the CONTRACTED_GTO calculation always failed,
sometimes without specifying the error. Could you please suggest me
how to do this calculation? I’ve never needed to fit my own basis
and pseudopotential so any suggestion or advice is greatly
appreciated.</p>
<p style="margin-bottom: 0in; line-height: 100%;">I’m including the
input and output files in the attachment and below also the input for
the GAUSSIAN basis set generation.</p><p style="margin-bottom: 0in; line-height: 100%;">Best wishes and thank you for your help,<br /></p><p style="margin-bottom: 0in; line-height: 100%;">Vladislav</p><p style="margin-bottom: 0in; line-height: 100%;"><br /></p><p style="margin-bottom: 0in; line-height: 100%;">Input I used for GAUSSIAN basis set fitting:</p><p style="margin-bottom: 0in; line-height: 100%;"> &GLOBAL<br /> PROGRAM_NAME ATOM<br />&END GLOBAL<br />&ATOM<br /> ELEMENT Au<br /> RUN_TYPE BASIS_OPTIMIZATION<br /> ELECTRON_CONFIGURATION CORE 5d10 6s1<br /> CORE [Xe] 4f14<br /> MAX_ANGULAR_MOMENTUM 3<br /> COULOMB_INTEGRALS ANALYTIC<br /> EXCHANGE_INTEGRALS NUMERIC<br /> &METHOD<br /> METHOD_TYPE KOHN-SHAM<br /> RELATIVISTIC DKH(3)<br /> &XC<br /> &XC_FUNCTIONAL<br /> &HYB_GGA_XC_WB97X_D<br /> &END HYB_GGA_XC_WB97X_D<br /> &END XC_FUNCTIONAL<br /> &HF<br /> FRACTION 1.000<br /> &SCREENING<br /> EPS_SCHWARZ 1.0E-14<br /> SCREEN_ON_INITIAL_P TRUE<br /> &END<br /> &INTERACTION_POTENTIAL<br /> POTENTIAL_TYPE MIX_CL<br /> SCALE_COULOMB 0.22036<br /> SCALE_LONGRANGE 0.77964<br /> OMEGA 0.20<br /> &END<br /> &MEMORY<br /> MAX_MEMORY 4000<br /> EPS_STORAGE_SCALING 0.1<br /> &END<br /> &END<br /> &END XC<br /> &END METHOD<br /> &OPTIMIZATION<br /> MAX_ITER 500<br /> EPS_SCF 1.e-08<br /> &END<br /> &PP_BASIS<br /> NUM_GTO 6 6 6<br /> S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010<br /> P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010<br /> D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010<br /> EPS_EIGENVALUE 1.E-14<br /> &END PP_BASIS<br /> &POTENTIAL<br /> PSEUDO_TYPE GTH<br /> >H_POTENTIAL<br /> 1 0 10 0<br /> 0.59017106458211 1 11.68962795194189<br /> 3<br /> 0.52046766556862 2 2.20132630023183 -1.04609353504732<br /> 2.87007982647554<br /> 0.63876105996853 2 0.42941169563709 -0.86977143557004<br /> 2.07606707053651<br /> 0.44087154543382 2 -4.71769832312536 0.72776406084227<br /> -1.72921082494821<br /> &END<br /> &END POTENTIAL<br /> &POWELL<br /> ACCURACY 1.e-8<br /> STEP_SIZE 0.3<br /> &END POWELL<br />&END ATOM</p>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/779505a6-1e5d-4ee5-ac01-d3b2ae0afbfdn%40googlegroups.com</a>.<br />