This time I try delivering a personal video post to close this #IYPT2019 celebrations. I hope you find it interesting.
I invite you all to always imitate molecules and react!
Posted on December 17, 2019, in Computational Chemistry. Bookmark the permalink. Leave a comment.
Joaquin Barroso Flores is a member of Chemistry on Mendeley.
Dear Dr. Barosso, I am getting a problem regarding NBO calculations.The job ends once the NLMO calcu
Dear Dr. Barroso, I'm running a vibrational frequency calculation for a molecule using g16. While th
PS I forgot to mention that the excitation energy is expressed in that list in two units: as wavelen
Dear Mahesh The output of a TD-DFT calculation is quite straightforward. I here copy an example take
Hello Tommy, That's a great question, as far as I know the rule of thumb is around 10%, still most c
Hello Hemlata, Thanks for your kind words. I regret to inform you that I have zero experience in usi
Dear Sir, I am using Gaussian 09 software to calculate Excited-state properties. I am using the TD-D
Hello Prof. Barroso, very clear and nice post! I have a question concerning the spin-contamination:
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