Find answers to your questions about Matter Modeling or help others by answering their Matter Modeling questions.
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 answerIn 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 answerThe 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 answerThe 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 answerBelow 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 answerWhen 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 answerI 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 answerComplementary 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 answerThe 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 answerExperimentally, 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
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