<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>
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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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End of Molpro-user Digest, Vol 61, Issue 10<br>
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</blockquote></div><br></div></div>