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- Xavier Sala, Mehmed Z Ertem, +7 authors Antoni Llobet
- Angewandte Chemie
- 2010

- Francesco Aquilante, Per-Ã…ke Malmqvist, Thomas Bondo Pedersen, Abhik Ghosh, BjÃ¶rn Roos
- Journal of chemical theory and computation
- 2008

The electronic structure and low-lying electronic states of a Co(III)(diiminato)(NPh) complex have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The results have beenâ€¦ (More)

- Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh
- The Journal of chemical physics
- 2007

The authors propose a new algorithm, "local K" (LK), for fast evaluation of the exchange Fock matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The novelty liesâ€¦ (More)

- PÃ¤r SÃ¶derhjelm, Francesco Aquilante, Ulf Ryde
- The journal of physical chemistry. B
- 2009

We have developed a method to estimate accurate interaction energies between a full protein and a bound ligand. It is based on the recently proposed PMISP (polarizable multipole interaction withâ€¦ (More)

- Javier Segarra-MartÃ, Marco Garavelli, Francesco Aquilante
- Journal of chemical theory and computation
- 2015

A new flavor of the frozen natural orbital complete active space second-order perturbation theory method (FNO-CASPT2, Aquilante et al., J. Chem. Phys. 131, 034113) is proposed herein. In this newâ€¦ (More)

- Francesco Aquilante, Roland Lindh, Thomas Bondo Pedersen
- The Journal of chemical physics
- 2008

We propose a formalism for calculating analytic derivatives of the electronic energy with respect to nuclear coordinates using Cholesky decomposition of the two-electron integrals. The formalism isâ€¦ (More)

- Stefan M Huber, Abdul Rehaman Moughal Shahi, Francesco Aquilante, Christopher J Cramer, Laura Gagliardi
- Journal of chemical theory and computation
- 2009

Multiconfigurational second-order perturbation theory calculations based on a complete active space reference wave function (CASPT2), employing active spaces of increasing size, are well converged atâ€¦ (More)

- MickaÃ«l G. Delcey, Thomas Bondo Pedersen, Francesco Aquilante, Roland Lindh
- The Journal of chemical physics
- 2015

An efficient implementation of the state-averaged complete active space self-consistent field (SA-CASSCF) gradients employing density fitting (DF) is presented. The DF allows a reduction both inâ€¦ (More)

- Leon Freitag, Stefan Knecht, +6 authors Leticia GonzÃ¡lez
- Physical chemistry chemical physics : PCCP
- 2015

Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understandâ€¦ (More)

- Jonas BostrÃ¶m, Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh
- Journal of chemical theory and computation
- 2013

We extend the local exchange (LK) algorithm [Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys.2007, 126, 194106] to the calculation of analytical gradients with density fitting. We discuss theâ€¦ (More)