Mauricio Maldonado-Domínguez

11 Questions 29 Answers 0 Followers

Questions related from Mauricio Maldonado-Domínguez

How to avoid SCF in gaussian and just evaluate the energy of the input orbitals?

Hi everyone, I have a wavefunction that was optimized with G09, with a given functional. I want to use the checkpoint to read in this WF and just evaluate its energy with a different functional,...

22 January 2020 3,472 0 View

What's the source and meaning of "numerical noise" in frequency computations?

Hi everyone, When doing optimization and frequency computation on molecules, it's common to have imaginary frequencies, sometimes more than one, many times undesired. Sometimes tight requirements...

20 October 2017 6,864 5 View

How to control/define step size in Gaussian optimizer?

Hi everyone: I've been struggling with some bimolecular TSs on gaussian. The problem seems to be that they are too early or late, so they oscillate for days, even weeks, around a given structure...

07 August 2017 3,977 5 View

What is the meaning of a zero-valued Laplacian of electron density at a bond critical point?

Hi everyone. If the Laplacian of Rho is positive at the BCP, it is usually explained either as a mainly ionic bond, or a charge-shift bond. That makes sense to me since it can be seen as a measure...

03 March 2017 3,207 2 View

Is it possible to export electron density data, or wavefunction files, from Materials Studio?

Hi everyone I'm performing DFT optimization of some molecules with Materials Studio 8. I'm interested in carrying out Atoms in Molecules analysis of electron density in these systems... yet the...

12 March 2016 138 5 View

Is it normal for CASTEP calculations to take weeks to finish?

Hi everyone! I've been using the CASTEP code bundled within Materials Studio 8. I usually perform single point calculations, but I tried to run optimization of a X-ray crystal structure. I find...

12 February 2016 334 7 View

What is there for everyday DFT beyond m-GGA functionals?

Hi everyone! I've been using DFT for optimization of organic molecules, IR and UV predictions, and thermochemistry computations. At first, I used B3LYP everytime because it was the most routinely...

10 February 2016 927 3 View

What do high bond-ellipticity values mean in AIM?

Hi everyone. I have been carrying AIM analysis of some bimolecular systems, with noncovalent contacts. The ellipticity of most covalent bonds oscillates is around 0.1~0.2. The contacts I'm most...

26 January 2016 4,881 1 View

How can I clean a clogged continuous-flow glass reactor?

Hi everyone. During some experiments, passing aniline through the glass reactor of a continuous-flow equipment went suddenly wrong, and the mixture solidified, presumably due to polymerization of...

20 January 2016 8,931 15 View

Is there a way to correlate Bond Critical Point properties with interaction strength in AIM analysis?

Hi everyone I've been carrying out some AIM computations using the AIMALL software, on some bimolecular aggregates. Bond paths interconnect both subsystems through a complex network of noncovalent...

20 January 2016 8,425 2 View

Does anybody know if there is a reaction between molecular iodine (I2) and nitronium cation (NO2+)?

Hi everyone. I suspect a reaction occurred involving these reactants. It was carried out in MeCN. It was the same un aqueous solución. An organoiodinated substrate reacted, releasing I2, which...

28 November 2015 1,657 3 View