Monthly Archives: November 2021

XIX RMFQT – National Meeting on TheoPhysChem

The Mexican Meeting on Theoretical Physical Chemistry is a national staple of our local scientific discipline. The nineteenth edition had to be a virtual conference due to sanitary restrictions still enforced in Mexico. Nevertheless, this was a successful meeting in which we tried new things, such as a live broadcast via our new official YouTube channel and a Twitter poster session covered under the hashtag #RMFQTXIX.

Please browse the previous links (talks in Spanish, most Tweets are also in Spanish but some are available in English.) Twitter conferences are here to stay and the creativity from the participants will be key in moving them forward; unfortunately, most of us are still grounded in the traditional idea of a physical poster and that notion taken literally translates poorly to a Tweet. I wanted to embed some of the presented posters but I don’t want to leave people out and they were fortunately too many for them to fit in a blog post. So head on to Twitter and check the hashtags #RMFQTXIX and #CompChemMX and follow the official Twitter account for the RMFQT.

A big shout-out to the staff, PhD students Jessica Arcudia and Gustavo Mondragón for keeping up the live sessions and online broadcast. The future of Mexican CompChem is in safe hands!

Posted in Computational Chemistry, RMFQT, Twitter

Fixing the error: Bad data into FinFrg

Nov 8

Posted by joaquinbarroso

I found this error in the calculation of two interacting fragments, both with unpaired electrons. So, two radicals interact at a certain distance and the full system is deemed as a singlet, therefore the unpaired electron on each fragment have opposite spins. The problem came when trying to calculate the Basis Set Superposition Error (BSSE) because in the Counterpoise method you need to assign a charge and multiplicity to each fragment, however it’s not obvious how to assign opposite spins.

The core of the problem is related to the guess construction; normally a Counterpoise calculation would look like the following example:

#p B3LYP/6-31G(d,p) counterpoise=2

-2,1 -1,2 -1,2
C(Fragment=1)        0.00   0.00   0.00
O(Fragment=2)        1.00   1.00   1.00
...

In which the first pair of charge-multiplicity numbers correspond to the whole molecule and the following to those of each fragment in increasing order of N (in this case, N = 2). So for this hypothetical example we have two anions (but could easily be two cations) each with an unpaired electron, yielding a complex of charge = -2 and a singlet multiplicity which implies those two unpaired electrons have opposite spin. But if the guess (the initial trial wavefunction from which the SCF will begin) has a problem understanding this then the title error shows up:

Bad data into FinFrg 
Error termination via Lnk1e ...

The solution to this problem is as simple as it may be obscure: Create a convenient guess wavefunction by placing a negative sign to the multiplicity of one of the fragments in the following example. You may then use the guess as the starting point of other calculations since it will be stored in the checkpoint file. By using this negative sign we’re not requesting a negative multiplicity, but a given multiplicity of opposite spin to the other fragment.

#p B3LYP/6-31G(d,p) guess=(only,fragment=2)

-2,1 -1,2 -1,-2 
C(Fragment=1)        0.00   0.00   0.00 
O(Fragment=2)        1.00   1.00   1.00 
...

This way, the second fragment will have the opposite spin (but the same multiplicity) as the first fragment. The only keyword tells gaussian to only calculate the guess wave function and then exit the program. You may then use that guess as the starting point for other calculations such as my failed Counterpoise one.