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Assessing the quality of new quantum chemical methods by comparison with Full CI exchange-correlation holes
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The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1
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- Journal Article
- A1
- open access
Deriving the Hirshfeld partitioning using distance metrics
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Direct computation of parameters for accurate polarizable force fields
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Nonvariational orbital optimization techniques for the AP1roG wave function
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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal
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- Journal Article
- A1
- open access
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
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- Journal Article
- A1
- open access
Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals
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How to compute the Fukui matrix and function for systems with (quasi-)degenerate states
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- Journal Article
- A1
- open access
The influence of orbital rotation on the energy of closed-shell wavefunctions