Dear Yong:<div> Can you give the eigenvectors of the translation and rotation modes ?<br><br><div class="gmail_quote">On Thu, May 23, 2013 at 2:31 AM, Yong Xue <span dir="ltr"><<a href="mailto:yongx837@gmail.com" target="_blank">yongx837@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear All</div><div> </div><div>I have calculated both raman and IR spectrum for SiH4 as given in the handson tutorial as well as my own system for my own system composed by C and O atoms only. </div>
<div>
Here is the input for nm</div><span lang="EN-CA"><p>Normal modes for SiH4</p><div>
</div><p> &inputph</p><div>
</div><p> tr2_ph=1.0d-14,</p><div>
</div><p> prefix='sih4',</p><div>
</div><p> amass(1)=28.086,</p><div>
</div><p> amass(2)=1.008,</p><div>
</div><p> outdir='./scratch/', </p><div>
</div><p> epsil=.true.,</p><div>
</div><p> trans=.true.,</p><div>
</div><p> asr=.true.</p><div>
</div><p> lraman=.true.</p><div>
</div><p> fildyn='sih4.dyn'</p><div>
</div><p> /</p><div>
</div><p> 0.0 0.0 0.0</p><div></div></span><div>and then in for ir</div><span lang="EN-CA"><p> &input fildyn='sih4.dyn', asr='zero-dim' /</p><div></div></span><div>. </div><div> </div><div>here is the output:</div>
<span lang="EN-CA"><p># mode [cm-1] [THz] IR Raman depol.fact</p><div>
</div><p> 1 0.00 0.0000 0.0000 0.0154 0.7500</p><div>
</div><p> 2 0.00 0.0000 0.0000 0.0884 0.7500</p><div>
</div><p> 3 0.00 0.0000 0.0000 0.1187 0.7500</p><div>
</div><p> 4 0.00 0.0000 0.0000 0.1189 0.7500</p><div>
</div><p> 5 0.00 0.0000 0.0000 0.0412 0.7500</p><div>
</div><p> 6 0.00 0.0000 0.0000 0.0090 0.7500</p><div>
</div><p> 7 634.63 19.0257 1.0901 1.1141 0.7500</p><div>
</div><p> 8 634.63 19.0257 1.0901 1.1141 0.7500</p><div>
</div><p> 9 634.63 19.0257 1.0901 1.1141 0.7500</p><div>
</div><p> 10 819.64 24.5723 0.0000 8.4695 0.7500</p><div>
</div><p> 11 819.64 24.5723 0.0000 8.4695 0.7500</p><div>
</div><p> 12 2524.20 75.6735 0.0000 267.0320 0.0000</p><div>
</div><p> 13 2546.54 76.3432 3.3785 81.6286 0.7500</p><div>
</div><p> 14 2546.54 76.3432 3.3785 81.6286 0.7500</p><div>
</div><p> 15 2546.54 76.3432 3.3785 81.6286 0.7500</p><div></div></span><div>.</div><div> </div><span lang="EN-CA"><p># mode [cm-1] [THz] IR Raman depol</p><div>
</div><p> 1 0.00 0.0000 0.0000 <a href="tel:15.6747%20%20%20%200.0716" value="+15674700716" target="_blank">15.6747 0.0716</a></p><div>
</div><p> 2 0.00 0.0000 0.0000 0.7718 0.1430</p><div>
</div><p> 3 0.00 0.0000 0.0000 0.1764 0.1189</p><div>
</div><p> 4 0.00 0.0000 0.0000 0.4255 0.1622</p><div>
</div><p> 5 0.00 0.0000 0.0000 1.5205 0.6017</p><div>
</div><p> 6 0.00 0.0000 0.0000 5.1010 0.3780</p><div>
</div><p> 7 358.03 10.7335 0.2584 1.0997 0.7492</p><div>
</div><p> 8 492.33 14.7598 0.8213 11.7392 0.0331</p><div>
</div><p> 9 626.56 18.7838 2.0445 <a href="tel:5.0328%20%20%20%200.0397" value="+15032800397" target="_blank">5.0328 0.0397</a></p><div>
</div><p> 10 740.99 22.2145 19.5106 <a href="tel:7.7263%20%20%20%200.0625" value="+17726300625" target="_blank">7.7263 0.0625</a></p><div>
</div><p> 11 834.76 25.0256 2.7362 1.6688 0.6909</p><div>
</div><p> 12 878.99 26.3514 9.5905 2.4451 0.7100</p><div>
</div><p> 13 913.65 27.3904 32.8439 0.2926 0.0616</p><div>
</div><p> 14 923.23 27.6778 39.7587 <a href="tel:2.1247%20%20%20%200.6109" value="+12124706109" target="_blank">2.1247 0.6109</a></p><div>
</div><p> 15 997.29 29.8981 6.8952 6.7520 0.2172</p><div>
</div><p> 16 1054.03 31.5990 1.6671 0.9369 0.7237</p><div>
</div><p> 17 1070.32 32.0875 11.7048 3.5030 0.7498</p><div>
</div><p> 18 1097.04 32.8883 2.0314 3.0010 0.7119</p><p> </p><div>Thanks in advance</div><span class="HOEnZb"><font color="#888888"><div> </div><div>Xue</div></font></span></span><span class="HOEnZb"><font color="#888888"><p>
</p><div><br clear="all"><br>-- <br></div><div>Ms. Xue Yong(雍雪)<br>Department of Physics and Engineering Physics<br>
University of Saskatchewan<br>
116 Science Place<br>Saskatoon, SK S7N 5E2<br>Canada</div><div>Tel: <a href="tel:%2B1%20306%20261%202369" value="+13062612369" target="_blank">+1 306 261 2369</a></div>
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Hui Wang<br>School of physics, Fudan University, Shanghai, China
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