[molpro-user] How to fix molecule in center of mass coordinates
yule at iccas.ac.cn
yule at iccas.ac.cn
Mon Aug 12 05:51:59 BST 2013
Dear Molpro User and Developers:
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?
Any discussions will be appreciated.
Input:
***,Azobenzene calc;
memory,256,m;
gprint,angles=1,civector;
basis=6-31g;
geomtyp=xyz;
geometry={
angstrom
nosym
mass
24
N -0.4008171695 0.4849614520 0.1810395645
C -1.7899900684 0.1747841279 0.0820938826
C -2.6585869282 1.2797711026 0.0909452291
C -4.0111566410 1.0875682725 -0.0230556117
C -4.5290200169 -0.2115596668 -0.1448846945
C -3.6818072672 -1.2941568613 -0.1507104057
C -2.2964574399 -1.1093351508 -0.0357729004
H -2.2368338788 2.2605951876 0.1856274725
H -4.6768125248 1.9287627608 -0.0199325078
H -5.5884778230 -0.3553112703 -0.2356261250
H -4.0755663971 -2.2878474001 -0.2431728501
H -1.6289354778 -1.9459471288 -0.0412394892
N 0.4008171816 -0.4849615657 0.1810395125
C 1.7899900573 -0.1747841873 0.0820938477
C 2.6585869805 -1.2797711288 0.0909452011
C 4.0111566847 -1.0875682166 -0.0230556045
C 4.5290200028 0.2115597384 -0.1448846692
C 3.6818072240 1.2941569136 -0.1507103977
C 2.2964573949 1.1093351709 -0.0357729267
H 2.2368339793 -2.2605952362 0.1856274280
H 4.6768126158 -1.9287626678 -0.0199324864
H 5.5884778056 0.3553113863 -0.2356260690
H 4.0755663350 2.2878474616 -0.2431728274
H 1.6289354029 1.9459471243 -0.0412395209
}
int;
{hf;wf,96,1,0;}
put,xyz;
---
Output :
Dump information in style XYZ to output
24
HF-SCF000/6-31G Energy: -568.872148077007
N -0.4849614520 -0.4008171695 0.1810395645
C -0.1747841279 -1.7899900684 0.0820938826
C -1.2797711026 -2.6585869282 0.0909452291
C -1.0875682725 -4.0111566410 -0.0230556117
C 0.2115596668 -4.5290200169 -0.1448846945
C 1.2941568613 -3.6818072672 -0.1507104057
C 1.1093351508 -2.2964574399 -0.0357729004
H -2.2605951876 -2.2368338788 0.1856274725
H -1.9287627608 -4.6768125248 -0.0199325078
H 0.3553112703 -5.5884778230 -0.2356261250
H 2.2878474001 -4.0755663971 -0.2431728501
H 1.9459471288 -1.6289354778 -0.0412394892
N 0.4849615657 0.4008171816 0.1810395125
C 0.1747841873 1.7899900573 0.0820938477
C 1.2797711288 2.6585869805 0.0909452011
C 1.0875682166 4.0111566847 -0.0230556045
C -0.2115597384 4.5290200028 -0.1448846692
C -1.2941569136 3.6818072240 -0.1507103977
C -1.1093351709 2.2964573949 -0.0357729267
H 2.2605952362 2.2368339793 0.1856274280
H 1.9287626678 4.6768126158 -0.0199324864
H -0.3553113863 5.5884778056 -0.2356260690
H -2.2878474616 4.0755663350 -0.2431728274
H -1.9459471243 1.6289354029 -0.0412395209
--
-------------------------
Yu Le
Beijing National Laboratory for Molecular Sciences,
State Key Laboratory of Molecular Reaction Dynamics,
Institute of Chemistry, Chinese Academy of Sciences,
Beijing 100190, People’s Republic of China
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