Точно докосване средно аритметично qchem scf guess злоупотреба тласък Мда
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Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory – arXiv Vanity
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Understanding the many-body expansion for large systems. I. Precision considerations: The Journal of Chemical Physics: Vol 141, No 1
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Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation: The Journal of Chemical Physics: Vol 145, No
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QuantumChemistry500
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Understanding the many-body expansion for large systems. I. Precision considerations: The Journal of Chemical Physics: Vol 141, No 1
Keywords by Alpha — PSI4 [beta3] documentation
Q-Chem 5.1 User's Manual : Dual-Basis Self-Consistent Field Calculations
QChem Manual | Modern Physics | Computational Chemistry
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient. - Abstract - Europe PMC