<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1477630948617_3229"><br></div><div id="yui_3_16_0_ym19_1_1477630948617_3229">Dear all, </div><div id="yui_3_16_0_ym19_1_1477630948617_3229"><br></div><div id="yui_3_16_0_ym19_1_1477630948617_3229">I have trouble with auxiliary basis function in TD-DFT :</div><div id="yui_3_16_0_ym19_1_1477630948617_3229"><br></div><div id="yui_3_16_0_ym19_1_1477630948617_3354">angstrom</div><div id="yui_3_16_0_ym19_1_1477630948617_3355">geomtyp=xyz</div><div id="yui_3_16_0_ym19_1_1477630948617_3356">geometry={</div><div id="yui_3_16_0_ym19_1_1477630948617_3357">C .049798 -.576272 .000000</div><div id="yui_3_16_0_ym19_1_1477630948617_3358">C .049798 .710988 .000000</div><div id="yui_3_16_0_ym19_1_1477630948617_3359">H -.876750 -1.151844 .000000</div><div id="yui_3_16_0_ym19_1_1477630948617_3360">H .969183 -1.154639 .000000</div><div id="yui_3_16_0_ym19_1_1477630948617_3361">H -.690013 1.498185 .000000</div><div id="yui_3_16_0_ym19_1_1477630948617_3362">}</div><div id="yui_3_16_0_ym19_1_1477630948617_3363"><br id="yui_3_16_0_ym19_1_1477630948617_3364"></div><div id="yui_3_16_0_ym19_1_1477630948617_3365">!basis=aug-cc-pVTZ</div><div id="yui_3_16_0_ym19_1_1477630948617_3366">!df_basis=aug-cc-pVTZ/jkfit</div><div id="yui_3_16_0_ym19_1_1477630948617_3367"><br></div><div id="yui_3_16_0_ym19_1_1477630948617_3371">basis={</div><div id="yui_3_16_0_ym19_1_1477630948617_3372" dir="ltr">aug-cc-pVTZ</div><div id="yui_3_16_0_ym19_1_1477630948617_3373">df_basis=aug-cc-pVTZ/jkfit</div><div id="yui_3_16_0_ym19_1_1477630948617_3374"> }</div><div id="yui_3_16_0_ym19_1_1477630948617_3374"><br></div><div id="yui_3_16_0_ym19_1_1477630948617_3378">ks,pbe;save,2100.2</div><div id="yui_3_16_0_ym19_1_1477630948617_3379">df-tddft,orb=2100.2,nexcit=10</div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br id="yui_3_16_0_ym19_1_1477630948617_3381"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380">---------------------------------------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380">This input file does not work due to lack of a proper assignment of the auxiliary basis functions.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380">How should DF-basis functions be given ?</div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380">Best wishes</div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380">Martin</div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1477630948617_3380"><br></div></div></body></html>