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List of works by Giovanni Li Manni

Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)].

scientific article published in January 2016

Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems

scientific article published on 05 March 2020

Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations

Correction to Multiconfiguration Pair-Density Functional Theory

scientific article published on 21 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

scientific article published on 17 December 2015

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Multiconfiguration Pair-Density Functional Theory

scientific article published in September 2014

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

scientific article published on 21 December 2016

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics

scientific article published on January 2015

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

scientific article published on 05 February 2019

Separated-pair approximation and separated-pair pair-density functional theory† †Electronic supplementary information (ESI) available: Optimized structures of all molecules. Details of the active spaces used in CASSCF and SP computations. See DOI: 1

scientific article published on 16 December 2015

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

scientific article published on 01 September 2021

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

scientific article published on 13 December 2021

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin

scientific article published on 29 March 2018

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