[molpro-user] How to fix molecule in center of mass coordinates

[Jayashree]

Have you tried
{orient,mass}
{geometry,......}

instead of including 'mass' within the geometry section?

Jayashree

  1. How to fix molecule in center of mass coordinates

>       (yule at iccas.ac.cn)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 12 Aug 2013 12:51:59 +0800 (GMT+08:00)
> From: yule at iccas.ac.cn
> To: molpro-user at molpro.net
> Subject: [molpro-user] How to fix molecule in center of mass
>         coordinates
> Message-ID: <1afc814.1e54e.14070ddd09d.Coremail.yule at iccas.ac.cn>
> Content-Type: text/plain; charset="gbk"
>
> 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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