<div dir="ltr">Hii,<br><div><br></div><div>Thanks for suggestion!!!</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 3, 2021 at 1:45 PM Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><br></div>Dear Sumit, <div><br></div><div>The PW cutoff of 100 is for sure far too low. </div><div>From the coordinates in the *mol file it looks like the water molecule is dissociated in three fragments, i.e. it is not a water molecule anymore. </div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 2, 2021 at 7:04:11 PM UTC+1 <a href="mailto:sumitag...@gmail.com" target="_blank">sumitag...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello everyone,<div><br></div><div>I am interested in doing vibrational analysis for small molecules (Such as H2O) in some inert gas lattice (Argon matrix/lattice) to see the effect of these gases on the vibrational mode of H2O. </div><div><br></div><div>Before this I have already done cell optimization for my argon lattice (3x3x3 fcc lattice). After this I remove one argon molecule and add one H2O in this lattice. After that I run the geometry optimization for this system. This is how I prepared my system to run vibrational analysis. </div><div><br></div><div>Now I run the vibrational analysis only for those modes which are related to the H2O (which are 108 109 110). I am getting very strange frequencies for H2O. There is no bending mode which should come around 1600 and there are other modes which are having very high frequencies. Since there should only be three modes for water ( bending, asym stretch (~3650), and sym stretch(~3750)). I don't know where I am doing wrong. My input and out files are attached.</div><div><br></div><div>Please help me with this!!!</div><div><br></div><div><br></div><div>Thanks,</div><div>Sumit</div><div><br></div><div><br></div></div>
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