The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

Reducing the complexity of quantum algorithms to treat quantum chemistry problems is
essential to demonstrate an eventual quantum advantage of noisy-intermediate scale …

Localization of molecular orbitals finds its importance in the representation of chemical
bonding (and antibonding) and in the local correlation treatments beyond mean-field …

It is shown that in the spirit of “from fragments to molecule” for localizing molecular orbitals [J.
Chem. Theory Comput. 2011, 7, 3643], a prechosen set of occupied/virtual valence/core …

It is demonstrated that a set of local orthonormal Hartree–Fock (HF) molecular orbitals can
be obtained for both the occupied and virtual orbital spaces by minimizing powers of the …

The free energies of reaction and the activation energies are calculated, with DFT (B3PW91)
and small RECP (relativistic core potential) for uranium, for the reaction of Cp2UNMe and …

The method of extrapolation by intrinsic scaling, recently introduced to obtain correlation
energies, is generalized to multiconfigurational reference functions and used to calculate the …

Strongly orthogonal geminals: size-extensive and variational reference states Page 1 J
Math Chem (2012) 50:534–551 DOI 10.1007/s10910-011-9849-9 ORIGINAL PAPER …

Multireference (MR) methods occupy an important class of approaches in quantum
chemistry. In many instances, for example, in studying complex magnetic properties of …