PC GAMESS/Firefly-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

1. The units are atomic units.

For electric field,

1 au = 1.715270E+07 esu/cm**2, where
1 esu = sqrt(g-cm**3)/sec, and
1 esu/cm**2 = 1 dyne/esu

2. The EVEC array does contains Ex, Ey, and Ez components of field. The syntax is exactly as you have guessed.

Hope this helps,
Alex Granovsky

On Thu Mar 12 '09 4:35pm, Fumihito Mohri wrote
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>Dear Friends,

>Now, I am interested in molecular geometry under applied electric filed. Then,
> I want to use $EFILED option. In this option, the electric field is given as
> EVEC array. I have questions.
> Q1:  What is the unit of the electric filed?  V/m ?  
> Q2:  How to express EVEC array?   I guess EVEC(1)=Ex, Ey, Ez ,where Ex, Ey
>      and Ez are actually numerical values. Is this OK?

>Thank you in advance.
>Fumihito Mohri

[ This message was edited on Fri Mar 13 '09 at 5:06pm by the author ]