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Hi!
I had a few questions on how MolecularData accesses information and how onebody integrals are constructed.
1. How is `molecule.one_body_integrals` constructed? Is this from PSI4 or independ…
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I believe there is an inconsistency in how basis transformations of PolynomialTensor are treated between the code and the paper. I think it applies to the implementation of both one- and two-body basi…
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When converting abstracts (single abstract and book of abstracts) to a PDF the references numbers go missing. For example:
"This is just an example first sentence [1]. In the second example sentenc…
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Defect Description :
In the Theory section of "Huckel Molecular Orbital" experiment, the content is not ported properly.
Actual Result :
In the Theory section of "Huckel Molecular Orbital" exper…
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Defect Description :
Found spelling mistake in the theory section of Huckel Molecular Orbital experiment.
Actual Result :
Found spelling mistake in the theory section of Huckel Molecular Orbital …
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**Defect Description**:
In all the pages of "Huckel Molecular Orbital Theory" experiment, title of the experiment is given as **Huckel Molecular Orbital Theory for Conjugated hydrocarbons**. Need to c…
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We should implement a new Preprocessor that takes FCIDUMP formatted kernels and produces our usual FermionCompiler format that can then be used in the rest of our workflow.
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Defect Description :
The order of the menu items for this experiment is not in desired order. Need to correct the order to "Introduction, Theory, Objective, Manual, Experiment, Quizzes, Further readi…
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Defect Description :
In the experiment section of "Huckel Molecular Orbital Theory" experiment, the experiment is disabled in the small screen. Instead, the experiment should function in both the ful…
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If nosymm is used with g09 calcs it's impossible to see whether orbitals are occupied or virtual