TURBOMOLE Users Forum
Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: olehtone on February 22, 2007, 09:44:37 AM
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Hi,
I would like to do a potential energy surface scan for a linear molecule and I have a dummy atom in the Z-matrix. Tmole script doesn't seem to understand x (or q) as a dummy atom. Is there any solution for this?
Olli
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Hi Olli,
tmole in Turbomole version up to 5.8 had problems with dummy atoms in the Z-matrix. That has been fixed in Turbomole 5.9 (at least for 'q', but not for 'x' I guess).
Regards,
Uwe
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Hi
Do the versions up to 5.9 have problem with dummy atoms in general or is it just Tmole problem?
I prepared my input with define and RIDFT stops, telling me that q atoms dont have a basis set
$atoms section in control file looks like this:
$atoms
c 1-3,8 \
basis =c TZVP \
jbas =c TZVP
h 4-6,10 \
basis =h TZVP \
jbas =h TZVP
q 7,9 \
basis =none
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This has is a general problem in DFT calculations in Turbomole:
The DFT code selects the grid for the numerical integration based
on the atom labels in the basis sets. Thus with a 'none' basis the program
aborts because is can not determine which grid it should use...
(Maybe the DFT people can comment on the reason for this choice!?)
Christof
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Hi,
in your case, ridft complains about missing basis sets because your dummy atoms do not have a jbas= line in the $atoms section. Since ridft tries to read in the auxiliary basis set for all atoms, including dummy atoms, it will stop at that point.
Just try to change your $atoms section by adding a backslash to the end of the last line of the q section, and add the line:
jbas =none
Sould look like:
q 7,9 \
basis =none \
jbas = none
Regards,
Uwe
P.S.: I have mentioned above that tmole in Turbomole 5.9 can deal with dummy atoms in z-matrix inputs - but what it does is simply not to write the dummies to the coord file... usually those dummies are just needed to get a proper z-matrix, so in most cases that fix will work. If you want to keep the dummies, you will have to do the input with define and/or by hand, i.e. without tmole.
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Thanks Uwe, adding jbas =none works fine.