https://www.selleckchem.com/pr....oducts/salinosporami
At the moment, ANI-2x, FCHL, and a new libmolgrid-based convolutional neural net, the Colorful CNN, show good performance.Recently, selected configuration interaction (SCI) methods that enable calculations with several tens of active orbitals have been developed. With the SCI subspace embedded in the mean field, molecular orbitals with an accuracy comparable to that of the complete active space self-consistent field method can be obtained. Here, we implement the analytical gradient theory for the single-stat
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