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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
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- Conference Paper
- C3
- open access
Charge transfer in polarizable force fields: importance of the electronic kinetic energy
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- Conference Paper
- C3
- open access
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
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Mulliken population analysis of organic & inorganic systems using atomic orbital basis sets