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Are there any software packages to find the minimum number of constraints to fix a molecule structure?

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Abdul Muhaymin -Free Palestine
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Periodic CCSD(T) software?

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Alex I
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Very high pressure fluctuations in molecular dynamics

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RDKit PandasTools WriteSDF: RuntimeError: Bad pickle format: unexpected End-of-File while reading

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projection problem in berry curvature calculation using Quantum ESPRESSO

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sana maroof
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what is the problem on my code trying to make graphene layer

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What are some good references for periodic Hartree-Fock calculations?

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Susi Lehtola
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Parsing Numbers as Basis Sets directly into PySCF

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Susi Lehtola
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Formation and Optimization of Dimers, Trimers, Tetramers, and Beyond

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Wannier90: assigning Wannier functions to entangled bands

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CW279
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Error running USPEX with VASP locally

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sourav guha
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How to calculate Gibbs free of a reaction?

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wzkchem5
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How to fix wrong number of k-points error in Qantum ESPRESSO while running pw2wannier90.x?

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Tyler Sterling
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Nudged Elastic Band vs Linear Synchronous Transit/Quadratic Synchronous Transit Method

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