Dear All 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. Here is the input for nm
Normal modes for SiH4 &inputph tr2_ph=1.0d-14, prefix='sih4', amass(1)=28.086, amass(2)=1.008, outdir='./scratch/', epsil=.true., trans=.true., asr=.true. lraman=.true. fildyn='sih4.dyn' / 0.0 0.0 0.0 and then in for ir &input fildyn='sih4.dyn', asr='zero-dim' / . here is the output: # mode [cm-1] [THz] IR Raman depol.fact 1 0.00 0.0000 0.0000 0.0154 0.7500 2 0.00 0.0000 0.0000 0.0884 0.7500 3 0.00 0.0000 0.0000 0.1187 0.7500 4 0.00 0.0000 0.0000 0.1189 0.7500 5 0.00 0.0000 0.0000 0.0412 0.7500 6 0.00 0.0000 0.0000 0.0090 0.7500 7 634.63 19.0257 1.0901 1.1141 0.7500 8 634.63 19.0257 1.0901 1.1141 0.7500 9 634.63 19.0257 1.0901 1.1141 0.7500 10 819.64 24.5723 0.0000 8.4695 0.7500 11 819.64 24.5723 0.0000 8.4695 0.7500 12 2524.20 75.6735 0.0000 267.0320 0.0000 13 2546.54 76.3432 3.3785 81.6286 0.7500 14 2546.54 76.3432 3.3785 81.6286 0.7500 15 2546.54 76.3432 3.3785 81.6286 0.7500 . # mode [cm-1] [THz] IR Raman depol 1 0.00 0.0000 0.0000 15.6747 0.0716 2 0.00 0.0000 0.0000 0.7718 0.1430 3 0.00 0.0000 0.0000 0.1764 0.1189 4 0.00 0.0000 0.0000 0.4255 0.1622 5 0.00 0.0000 0.0000 1.5205 0.6017 6 0.00 0.0000 0.0000 5.1010 0.3780 7 358.03 10.7335 0.2584 1.0997 0.7492 8 492.33 14.7598 0.8213 11.7392 0.0331 9 626.56 18.7838 2.0445 5.0328 0.0397 10 740.99 22.2145 19.5106 7.7263 0.0625 11 834.76 25.0256 2.7362 1.6688 0.6909 12 878.99 26.3514 9.5905 2.4451 0.7100 13 913.65 27.3904 32.8439 0.2926 0.0616 14 923.23 27.6778 39.7587 2.1247 0.6109 15 997.29 29.8981 6.8952 6.7520 0.2172 16 1054.03 31.5990 1.6671 0.9369 0.7237 17 1070.32 32.0875 11.7048 3.5030 0.7498 18 1097.04 32.8883 2.0314 3.0010 0.7119 Thanks in advance Xue -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130522/fec9e8cf/attachment.html
