[molpro-user] calculation procedure for vibrational normal mode in molpro

[ZOUWL]

Hi,

i) No. A mass-weighted normal mode is the eigenvector of mass-weighted
Hessian, which is not useful from a user's point of view. Most of the
frequency calculation programs print mass-unweighted normal modes, but
CFour is an exception.

ii) If I understand you correctly, you are asking whether the above
mass-unweighted normal modes are renormalized to 1.0.
The answer depends on the programs. In Gaussian and Q-Chem: yes; Molpro and
GAMESS: no.

To better understand the three kinds of normal modes, please see the source
codes of my UNIMOVIB program
https://github.com/zorkzou/UniMoVib

Best,
Wenli


On Fri, Jul 21, 2017 at 3:17 PM, 김소연 <syzoo at kaist.ac.kr> wrote:

> Dear molpro user
>
>
>
> I have some questions about calculation procedure for molpro's vibrations
> and normal modes.
>
> I couldn't find the related papers or documents.
>
>
>
> The questions are, in molpro,
>
> i) Vibrational frequency is, of course, mass-weighted. Is normal mode also
> mass-weighted, or not?
>
> ii) Normal mode coefficients (cartesian internal displacement) from output
> file correspond to one quantum eigenvector, or scaled?
>
>    (for example, in Gaussian, normal mode vectors are scaled to make sum
> of the wquares of the cartesian displacements is 1.)
>
>
>
> I hope to be advised on these questions.
>
> And, in fact, i wanna know the whole calculation procedure for vibrational
> normal mode.
>
> if you have some related documents or any other things, please share it
> with me.
>
>
>
> Thank you.
>
>
>
> So-Yeon Kim
>
> So-Yeon Kim
>
> Integrated Master's_Ph.D program
> Chemical Dynamics & Nano-microscopy Lab.(CDNL)
> Department of Chemistry, KAIST
> Daejeon, 305-701, Republic of Korea
> Mail) syzoo at kaist.ac.kr <syzoo at kaist.ac.kr>
>
> Cell) 010-8859-6052
>
> Tel) +82-42-350-2883 <+82%2042-350-2883>
> Fax) +82-42-350-2810 <+82%2042-350-2810>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
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