How to calculate NICS with Dalton?

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
wrabanalleon
Posts: 1
Joined: 30 Aug 2016, 21:27
First name(s): Walter
Middle name(s): Alfonso
Last name(s): Rabanal-Leon
Affiliation: Universidad Nacional Andres Bello
Country: Chile

How to calculate NICS with Dalton?

Post by wrabanalleon » 30 Aug 2016, 21:44

Hi all, I am trying (I do not know if is possible) to compute a NICS calculation with DALTON, but there is a problem. In NICS calculation you have to use a dummy or ghost atom where you calculate the shielding (generally the center of the molecule). I try to define ghost atoms in the inp.mol and nics.dal (see below), but the calculation crash, giving the following error.

ERROR: Nuclear charge 0 is an unsupported element for basis def2_tzvp
ERROR: You must choose another basis set, or enter it manually.

I hope that you can help me with this issue.

Walter

%%%%%%%%%%%%%%%%%%%%%%%% inp.mol %%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Basis
def2_tzvp
Boro
Using def2_tzvp
Atomtypes=1 Nosymmetry
Charge=5.0 Atoms=4
B1 2.255144193 0.000001890 0.000000000
B2 -2.255142303 -0.000001890 0.000000000
B3 0.000000000 1.778931354 0.000000000
B4 -0.000003779 -1.778931354 0.000000000
Charge=0.0 Atoms=1
X 0.000000000 0.000000000 0.000000000

%%%%%%%%%%%%%%%%%%%%%%%% nics.dal %%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTION
.DFT
B3LYP
**PROPERTIES
.SHIELD
.SPIN-S
**END OF INPUT

bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

Re: How to calculate NICS with Dalton?

Post by bast » 31 Aug 2016, 06:39

dear Walter,

nice to see you on this forum :-)

I think that Dalton can do it - although I never tried. And the strategy is precisely as you
describe, place a nuclear center without charge and without a basis at the point of interest.

The reason why it fails for you is that the basis set format that you use assumes that
all centers will use the def2_tzvp basis set which does not contain an element with zero
charge (for good reasons).

I think what you need to do is to input the basis set explicitly. This allows to introduce
centers without any basis set. See also section 26.2 in http://www.daltonprogram.org/www/resour ... manual.pdf

Please ask if something is not clear.

good luck!
radovan

taylor
Posts: 597
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: How to calculate NICS with Dalton?

Post by taylor » 31 Aug 2016, 06:43

This is completely documented in the manual. Your problem is that you use the "BASIS" keyword, which the program interprets as applying to all centres. Of course, there is no basis of any sort that is defined for a centre with charge zero. You should use "ATOMBASIS" and then for all "real" atoms you specify (say) "Basis=def-tzp" but for your dummy centre you specify "Basis=pointcharge". This is all documented in the manual and I suggest you read the chapter "MOLECULE Input Format" (as I recall it's chapter twenty-something, maybe 25 or 26 or so).

Please do not post file contents inline: attach them as uploads. It does not matter in this specific case, but output files, or segments thereof, are often badly reformatted by Email software like browsers.

Best regards
Pete

bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

Re: How to calculate NICS with Dalton?

Post by bast » 31 Aug 2016, 06:48

thanks to Pete for this comment - ATOMBASIS and "Basis=pointcharge" is even better (I did not know about Basis=pointcharge) than typing exponents and contractions explicitly. Please follow his advice.
radovan

taylor
Posts: 597
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: How to calculate NICS with Dalton?

Post by taylor » 31 Aug 2016, 08:56

Just to confirm that this can indeed be done with Dalton, back in about 1998 or 1999 in my group (then) in San Diego we actually used the NICS approach to address the question of aromaticity (or not) in different rings of multi-ring systems. Chromone I am sure was one, and was published. Since we almost never disable or remove functionality from Dalton, I am sure you should be able to make this work. Please post again if you have further problems!

Best regards
Pete

Post Reply

Who is online

Users browsing this forum: No registered users and 4 guests