<div dir="ltr"><div class="gmail_default" style="font-family:georgia,serif;font-size:small"><span style="font-family:arial">Have you tried</span></div><div class="gmail_default" style="font-family:georgia,serif;font-size:small">
<span style="font-family:arial">{orient,mass}</span></div><div class="gmail_default" style="font-family:georgia,serif;font-size:small"><span style="font-family:arial">{geometry,......}</span></div><div class="gmail_default" style="font-family:georgia,serif;font-size:small">
<span style="font-family:arial"><br></span></div><div class="gmail_default" style="font-family:georgia,serif;font-size:small"><span style="font-family:arial">instead of including 'mass' within the geometry section?</span></div>
<div class="gmail_default" style="font-family:georgia,serif;font-size:small"><span style="font-family:arial"><br></span></div><div class="gmail_default" style="font-family:georgia,serif;font-size:small"><span style="font-family:arial">Jayashree</span></div>
<div class="gmail_default" style="font-family:georgia,serif;font-size:small"><span style="font-family:arial"> </span><br></div><div class="gmail_default" style="font-family:georgia,serif;font-size:small"><span style="font-family:arial"> 1. How to fix molecule in center of mass coordinates</span><br>
</div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
(<a href="mailto:yule@iccas.ac.cn">yule@iccas.ac.cn</a>)<br>
<br>
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Message: 1<br>
Date: Mon, 12 Aug 2013 12:51:59 +0800 (GMT+08:00)<br>
From: <a href="mailto:yule@iccas.ac.cn">yule@iccas.ac.cn</a><br>
To: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: [molpro-user] How to fix molecule in center of mass<br>
coordinates<br>
Message-ID: <<a href="mailto:1afc814.1e54e.14070ddd09d.Coremail.yule@iccas.ac.cn">1afc814.1e54e.14070ddd09d.Coremail.yule@iccas.ac.cn</a>><br>
Content-Type: text/plain; charset="gbk"<br>
<br>
Dear Molpro User and Developers:<br>
I have some problems with Molpro calculation in center of mass orientation. When I add the 'mass' keyword in the input file, the coordinate printed in output file differ from the input coordinate with rotation of axis. But, if I use this output coordinate in a new calculation, the Molpro program will rotate the molecule again. So that I can't fix the molecule in center of mass coordinate and make sure the input and the output coordinate of molpro calculation are same. Do you know how to fix the coordinates?<br>
Any discussions will be appreciated.<br>
<br>
<br>
<br>
<br>
Input:<br>
<br>
<br>
***,Azobenzene calc;<br>
memory,256,m;<br>
gprint,angles=1,civector;<br>
basis=6-31g;<br>
geomtyp=xyz;<br>
<br>
geometry={<br>
angstrom<br>
nosym<br>
mass<br>
24<br>
N -0.4008171695 0.4849614520 0.1810395645<br>
C -1.7899900684 0.1747841279 0.0820938826<br>
C -2.6585869282 1.2797711026 0.0909452291<br>
C -4.0111566410 1.0875682725 -0.0230556117<br>
C -4.5290200169 -0.2115596668 -0.1448846945<br>
C -3.6818072672 -1.2941568613 -0.1507104057<br>
C -2.2964574399 -1.1093351508 -0.0357729004<br>
H -2.2368338788 2.2605951876 0.1856274725<br>
H -4.6768125248 1.9287627608 -0.0199325078<br>
H -5.5884778230 -0.3553112703 -0.2356261250<br>
H -4.0755663971 -2.2878474001 -0.2431728501<br>
H -1.6289354778 -1.9459471288 -0.0412394892<br>
N 0.4008171816 -0.4849615657 0.1810395125<br>
C 1.7899900573 -0.1747841873 0.0820938477<br>
C 2.6585869805 -1.2797711288 0.0909452011<br>
C 4.0111566847 -1.0875682166 -0.0230556045<br>
C 4.5290200028 0.2115597384 -0.1448846692<br>
C 3.6818072240 1.2941569136 -0.1507103977<br>
C 2.2964573949 1.1093351709 -0.0357729267<br>
H 2.2368339793 -2.2605952362 0.1856274280<br>
H 4.6768126158 -1.9287626678 -0.0199324864<br>
H 5.5884778056 0.3553113863 -0.2356260690<br>
H 4.0755663350 2.2878474616 -0.2431728274<br>
H 1.6289354029 1.9459471243 -0.0412395209<br>
}<br>
int;<br>
{hf;wf,96,1,0;}<br>
put,xyz;<br>
---<br>
<br>
<br>
Output :<br>
<br>
<br>
Dump information in style XYZ to output<br>
<br>
24<br>
HF-SCF000/6-31G Energy: -568.872148077007<br>
N -0.4849614520 -0.4008171695 0.1810395645<br>
C -0.1747841279 -1.7899900684 0.0820938826<br>
C -1.2797711026 -2.6585869282 0.0909452291<br>
C -1.0875682725 -4.0111566410 -0.0230556117<br>
C 0.2115596668 -4.5290200169 -0.1448846945<br>
C 1.2941568613 -3.6818072672 -0.1507104057<br>
C 1.1093351508 -2.2964574399 -0.0357729004<br>
H -2.2605951876 -2.2368338788 0.1856274725<br>
H -1.9287627608 -4.6768125248 -0.0199325078<br>
H 0.3553112703 -5.5884778230 -0.2356261250<br>
H 2.2878474001 -4.0755663971 -0.2431728501<br>
H 1.9459471288 -1.6289354778 -0.0412394892<br>
N 0.4849615657 0.4008171816 0.1810395125<br>
C 0.1747841873 1.7899900573 0.0820938477<br>
C 1.2797711288 2.6585869805 0.0909452011<br>
C 1.0875682166 4.0111566847 -0.0230556045<br>
C -0.2115597384 4.5290200028 -0.1448846692<br>
C -1.2941569136 3.6818072240 -0.1507103977<br>
C -1.1093351709 2.2964573949 -0.0357729267<br>
H 2.2605952362 2.2368339793 0.1856274280<br>
H 1.9287626678 4.6768126158 -0.0199324864<br>
H -0.3553113863 5.5884778056 -0.2356260690<br>
H -2.2878474616 4.0755663350 -0.2431728274<br>
H -1.9459471243 1.6289354029 -0.0412395209<br>
<br>
<br>
<br>
--<br>
-------------------------<br>
Yu Le<br>
Beijing National Laboratory for Molecular Sciences,<br>
State Key Laboratory of Molecular Reaction Dynamics,<br>
Institute of Chemistry, Chinese Academy of Sciences,<br>
Beijing 100190, People?s Republic of China<br>
<br>
<br>
<br>
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</blockquote></div><br></div></div>