Questions tagged [one-topic-per-answer]
Special tag for certain big-list questions. Answers should only go into detail about one specific topic related to the question. The original question will often present a template format for submitting answers.
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questions with no upvoted or accepted answers
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What are some recent significant developments/studies in theoretical nonlinear chemical dynamics?
During my undergraduate studies, I was introduced to oscillatory and nonlinear reactions, which are essentially chemical reactions oscillating far away from equilibrium conditions - A very visual ...
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What are some DMRG packages with an easy learning curve?
I've been meaning to learn how to use DMRG (density matrix renormalization group) for a long time. Which packages have an easy learning curve? I specifically mean it should be easy to actually learn ...
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What are some open problems to give interns?
Background: I'm a PhD student in Europe. Currently working on method/code development for computational chemistry. I have experience in DFT, code optimization, MD and Machine learning. But I'm not ...
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Examples of high sensitivity of observable behavior to the choice of DFT functional
Most computational materials science studies perform or reference some sort of baseline process for choosing the DFT functional that they will employ to model their system. It is unlikely that a ...
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Strongly Correlated Materials: Theoretical Frameworks, Computational Techniques, and Machine Learning Breakthroughs in Matter Modeling
This is more of an opened discussion, recommendations, and experts views on the Strongly correlated materials.
Exploring the behavior of strongly correlated materials poses significant challenges in ...
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Error correction software for VASP calculations
I am looking for error correction packages for VASP calculations that can be integrated into a high-throughput worfklow. Ideally the software would both find and propose fixes for errors at runtime, ...
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How realistic is the use of classical analog electronic computers in solving the Schrödinger, Hartree-Fock, and Kohn-Sham equations?
Classical binary computer
The classical binary computers, on which a Hartree-Fock (or density functional theory) calculation can be executed, already allows seeing a limit in their progress, mainly in ...
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4
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Which quantum chemistry codes have the capability use point charges in a QM/MM setting?
I came across a few examples like:
NWchem : QM/MM Bq charges
PySCF : QM/MM with MM charges
GPAW : External Point charge potential
I wanted to know of other code examples, which had the same ...
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Are there any open-source or free softwares for covalent docking of multiple ligands?
I am currently screening more than 2000 compounds virtually on Vina, but I would like to perform covalent docking. Unfortunately, Vina's functionality is limited as its requires manual designation of ...
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Examples of low sensitivity of observable behavior to the choice of DFT functional
This question is the antipode to another one I just asked. Here I am looking for examples where not immediately obvious properties are predicted well by a range of functionals or pairs of rather ...
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3
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Electronic Structure Calculation with External Field
There are various programs for calculating energy states for molecules (ORCA, Gaussian, ...). Is there also software that allows the same simulations with an additional external potential (e.g. ...
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What are the types of density matrix mixing methods?
I would like to know what are the different types of mixing procedures to be applied to the density matrix (Broyden mixing, Pulay mixing) and their pros and cons?
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Which programs can read an FCIDUMP file for a UHF wavefunction?
Around 4 years ago, a question was asked about which programs can interact with an FCIDUMP file: How do the various programs read or write integrals in FCIDUMP format?
In the design of Knowles and ...
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What factors determine the selection of a specific type of MC move?
There are several types of Monte Carlo (MC) moves that can be used in simulations:
Metropolis-Hastings: a sampling technique used to generate a Markov chain of states with desired probabilities by ...
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Code to build the monoclinic crystal lattice
Benzoic acid exists as a solid at room temperature. So, I want to build a monoclinic crystal structure of this molecule. Is there any code available to do that? Thanks.
Edit: Is there any way to build ...
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