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Matter Modeling : Recent Questions and Answers

Find answers to your questions about Matter Modeling or help others by answering their Matter Modeling questions.

I get this error in Gaussian09 even though I have enough memory. "Error termination in NtrErr: NtrErr called from FIOCnC." Any suggestions?

Whenever read-write files get to about 20Gb, I get this error. I know that, in G09, one rw file is limited to 16Gb. So I have set the software...

Asked on 01/05/2022 by QuantumX

1 answer

Why are single excitations ignored in the MP2 component of double hybrid functional calculations?

In the original paper by Grimme introducing double hybrid functionals (also summarized in just 3 paragraphs here), it says:"[As] opposed to nonempirical versions of KS-PT2 [19],...

Asked on 01/05/2022

1 answer

Regarding oscillatory strength theoretical units to experimental ones

The output of Gaussian rotatory and oscillatory strength intensities, plus a gaussian/lorentzian fit, translates to a theoretical CD/UV-vis spectra. In order to try and compare with experimental results, a transformation...

Asked on 01/03/2022

1 answer

How well can we model chemical synthesis?

The Materials Genome Initiative held a 2017 workshop, that led to this published report: de Pablo et al., "New frontiers for the materials initiative," npj Computational...

Asked on 01/01/2022 by Anyon

3 answer

Is it required to sample the full reaction coordinate in umbrella sampling?

Below is the free energy profile obtained after a histogram analysis of an umbrella sampling simulation. Generally, one is interested in the free energy difference (highest energy minus lowest energy)....

Asked on 01/01/2022 by BND

1 answer

How to find good universities for matter modeling?

When applying for PhD programs or looking for research experiences, what is a good way to evaluate the quality of a school's matter modeling research portfolio? For broader disciplines (physics,...

Asked on 12/25/2021

1 answer

What does the Neighbor command do in LAMMPS?

I frequently see LAMMPS codes, and almost all of them have the neighbor 0.5 bin command. I completely studied the LAMMPS manual for the neighbour command and...

Asked on 12/22/2021

1 answer

For software that does not support FCIDUMP format, what format is used and how can we get the software to interact with FCIDUMP integrals?

Complementary to this question: How do the various programs read or write integrals in FCIDUMP format? which attempts to list all electronic structure packages that support the FCIDUMP format...

Asked on 12/22/2021

2 answer

How do the various programs read or write integrals in FCIDUMP format?

The FCIDUMP format was created by Peter Knowles and Nick Handy circa 1989 and now allows many electronic structure software packages to interact with each other. For...

Asked on 12/20/2021

1 answer

Is there an anisotropy factor (g factor) for TDDFT absorption and circular dichroism calculations?

Experimentally, anisotropy factor is calculated by dividing the CD (circular dichroism) spectra by the absorbance spectra and multiplying by a factor of 32980 (in order to get a dimensionless quantity)....

Asked on 12/20/2021 by C. Alexander

1 answer

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