Complete Active Space Ci (cas Ci) - Catalysis

Relevant Publications

Tensor Network State Algorithms on AI Accelerators.

Issue Release: 2024

Numerical analysis of the complete active-space extended Koopmans\'s theorem.

Issue Release: 2024

Complete-active-space extended Koopmans theorem method.

Issue Release: 2021

The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking.

Issue Release: 2021

A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states.

Issue Release: 2020

Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the Charm++ framework.

Issue Release: 2020

Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited States.

Issue Release: 2020

Artificial Neural Networks Applied as Molecular Wave Function Solvers.

Issue Release: 2020

Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic Algorithm.

Issue Release: 2017

Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster.

Issue Release: 2017

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

Issue Release: 2016

Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems.

Issue Release: 2015

Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: charge-bond resonance in monomethine cyanines.

Issue Release: 2015

Excitation energy transfer in the peridinin-chlorophyll a-protein complex modeled using configuration interaction.

Issue Release: 2014

Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods.

Issue Release: 2011

A regionally contracted multireference configuration interaction method: general theory and results of an incremental version.

Issue Release: 2011

The generalized active space concept in multiconfigurational self-consistent field methods.

Issue Release: 2011

Semiempirical UNO-CAS and UNO-CI: method and applications in nanoelectronics.

Issue Release: 2011

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit.

Issue Release: 2006

The addition of hydrogen atoms to diacetylene and the heats of formation of i-C4H3 and n-C4H3.

Issue Release: 2005

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