CCL:G: Relaxed scan using GDIIS with Gaussian
- From: "Gianluca Santarossa"
- Subject: CCL:G: Relaxed scan using GDIIS with Gaussian
- Date: Fri, 7 Nov 2008 06:10:52 -0500
Sent to CCL by: "Gianluca Santarossa"
thanks for your help.
> You only have to include in calculation route the Modredundant keyword
instead of Z-matrix. In
the case of dihedral dih9=N1-N2-N3-N4 your input should be:
> #P PM3 opt=(tight,gdiis,modredundant) gfinput gfprint IOP(6/7=3) pop=full
> Then Z-matrix and geometrical parameters.
> (Blank line)
> * N2 N3 * R
> N1 N2 N3 N4 0.000 S 35 10.0
Nice trick. It perfectly worked.
> You have more information in G03 Manual, Opt keyword, Relaxed Potential
You're right, I should have read the manual more carefully, although it is my
opinion that the lines
you're referring to should be added to the examples at the end of the page.
It was confusing for me that the scan just worked with the Z-matrix keyword and
without the GDIIS,
while it did not when the GDIIS was turned on.
Anyway, sorry for the RTFM question, and thanks again.