<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_1464610911741_29474"></div><div id="yui_3_16_0_ym19_1_1464610911741_29498" dir="ltr">Dear professor, <br id="yui_3_16_0_ym19_1_1464610911741_29499"></div><div id="yui_3_16_0_ym19_1_1464610911741_29500" dir="ltr">I'm a master student from Wu Han university in China.I'm sorry to disturb you. <br id="yui_3_16_0_ym19_1_1464610911741_29501"></div><div id="yui_3_16_0_ym19_1_1464610911741_29502" dir="ltr">I'm
using DFT-SAPT from the molpro package to analyze the compositions of
BEs,but I can't always get the correct results,I have problems to
consult you.</div><div id="yui_3_16_0_ym19_1_1464610911741_29503" dir="ltr">First,I got the HOMO energy about Ne and Ar at PBE0 method that isn't same as morplo manu',I don't know how did you get it. <br id="yui_3_16_0_ym19_1_1464610911741_29504"></div><div id="yui_3_16_0_ym19_1_1464610911741_29505" dir="ltr">Second ,I optimised the geometry about <span id="yui_3_16_0_ym19_1_1464610911741_29506" lang="EN-US">(H<sub id="yui_3_16_0_ym19_1_1464610911741_29507">2</sub>O)<sub id="yui_3_16_0_ym19_1_1464610911741_29508">2</sub></span>
dimer from 35.7.2 ,molpro manu,then analyzed the composition of the
BEs in DFT-SAPT. However,optimised geometry have more large absolute
value of energys than unoptimised.I don't understand the reason of the
result. <br id="yui_3_16_0_ym19_1_1464610911741_29509"></div><div id="yui_3_16_0_ym19_1_1464610911741_29510" dir="ltr">I'm eager to expect your reply.Thank you very much in advance.<br id="yui_3_16_0_ym19_1_1464610911741_29511"><span id="yui_3_16_0_ym19_1_1464610911741_29512"></span></div><div id="yui_3_16_0_ym19_1_1464610911741_29513">Best regards,</div><div id="yui_3_16_0_ym19_1_1464610911741_29514" dir="ltr">Wu Tian.</div><div id="yui_3_16_0_ym19_1_1464610911741_29472"> </div><div id="yui_3_16_0_ym19_1_1464610911741_29453" class="signature"><div id="yui_3_16_0_ym19_1_1464610911741_29470"><br></div><div id="yui_3_16_0_ym19_1_1464610911741_29468"><br></div><div id="yui_3_16_0_ym19_1_1464610911741_29452">Sent from Yahoo Mail. <a id="yui_3_16_0_ym19_1_1464610911741_29451" rel="nofollow" target="_blank" href="https://yho.com/148vdq">Get the app</a></div></div></div></body></html>