<html><head><base href="x-msg://192/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Eryin,<div><br></div><div>certainly this is just a different normalization of the normal mode vectors.</div><div><br></div><div>regards,</div><div><br></div><div>-Kirk</div><div><br><div><div>On Nov 25, 2010, at 7:33 AM, Eryin Feng wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div bgcolor="#ffffff"><div><font size="2"><div><font size="2">Dear molpro user,</font></div><div><font size="2"></font> </div><div><font size="2"></font> </div><div><font size="2">In my work, i try to get the normal mode coordinates of a molecule by molpro, but when i compare the result get from molpro with from Gaussian98 code, I find the different results ! </font><div><div><font size="2"></font> </div><div><font size="2">For example: O--C--S (linear molecule), V3 antisymmetry normal mode (Q3) :</font></div><div><font size="2"></font> </div><div><font size="2">in Gaussian: Q3: -0.50 Oz + 0.86 Cz - 0.07 Sz ( molecule located Z axis)</font></div><div><font size="2"></font> </div><div><font size="2">in molpro: Q3: -0.14098 Oz + 0.2364 Cz -0.01822 Sz</font></div><div><font size="2"></font> </div><div><font size="2"></font> </div><div><font size="2">Can you give me some suggestions?</font></div><div><font size="2"></font> </div><div><font size="2">thanks in advance!</font></div><div><font size="2"></font> </div><div><font size="2"></font> </div><div><font size="2">Eryin Feng</font></div><div><font size="2"></font> </div><div><font size="2">department of physics,</font></div><div><font size="2">Anhui normal university,China</font></div></div></div></font></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div></span></blockquote></div><br></div></body></html>