<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:SimSun;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:SimSun;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:Roboto;
panose-1:2 0 0 0 0 0 0 0 0 0;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
text-align:justify;
text-justify:inter-ideograph;
font-size:10.5pt;
font-family:DengXian;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;}
/* Page Definitions */
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 90.0pt 72.0pt 90.0pt;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=ZH-CN link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal>从<span lang=EN-US> Windows </span>版<span lang=EN-US><a href="https://go.microsoft.com/fwlink/?LinkId=550986"><span lang=EN-US><span lang=EN-US>邮件</span></span></a></span>发送</p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'>Dear all,<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'>I have been running the frequency calculation of transition state of NH<sub>3</sub>* </span><span style='font-size:12.0pt;font-family:SimSun'>→<span lang=EN-US> NH<sub>2</sub>* + H* (* means the substances adsorbed on the Pt(111)). In the calculation process, I fixed Pt atoms by using nat-todo except the NH<sub>3</sub> molecule and 2 Pt atoms bonded with it. But I get the results obtained 18 real frequencies and 18 imaginary frequencies. The results are as follows:<o:p></o:p></span></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'>**************************************************************************<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 1 - 1) = -494.9 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 2 - 2) = -224.9 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 3 - 3) = -204.8 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 4 - 4) = -127.3 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 5 - 5) = -102.5 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 6 - 6) = -77.1 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 7 - 7) = -66.7 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 8 - 8) = -48.3 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 9 - 9) = -38.3 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 10 - 10) = -12.9 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 11 - 11) = -6.2 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 12 - 12) = -2.8 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 73 - 73) = 86.1 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 74 - 74) = 221.7 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 75 - 75) = 313.7 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 76 - 76) = 439.3 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 77 - 77) = 504.5 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 78 - 78) = 692.8 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 79 - 79) = 745.6 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 80 - 80) = 833.3 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 81 - 81) = 1123.9 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 82 - 82) = 1434.7 [cm-1] --> A I+R<o:p></o:p></span></p><p class=MsoNormal style='text-indent:24.0pt'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 83 - 83) = 3250.8 [cm-1] --> A I+R<o:p></o:p></span></p><div style='mso-element:para-border-div;border:none;border-bottom:dotted windowtext 3.0pt;padding:0cm 0cm 1.0pt 0cm'><p class=MsoNormal style='text-indent:24.0pt;border:none;padding:0cm'><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'> freq ( 84 - 84) = 3377.1 [cm-1] --> A I+R<o:p></o:p></span></p></div><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'>I want to know what’s wrong in my calculation process? And my input files are available by the following link.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'>Thanks in advance<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'>Caiyu Yang<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'>Beihang University<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-family:Roboto'>https://www.aliyundrive.com/s/MeXbhArWjLL</span><span lang=EN-US style='font-size:12.0pt;font-family:SimSun'><o:p></o:p></span></p></div></body></html>