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1

Computing the Position-Spread tensor in the CAS-SCF formalism

El Khatib, Muammar, Leininger, Thierry, Bendazzoli, Gian Luigi, Evangelisti, Stefano

Journal:

Chemical Physics Letters

Année:

2014

Langue:

english

Fichier:

PDF, 430 KB

english, 2014

2

Computing the Position-Spread tensor in the CAS-SCF formalism II: Spin Partition

Huran, Ahmad W., Leininger, Thierry, Bendazzoli, Gian Luigi, Evangelisti, Stefano

Journal:

Chemical Physics Letters

Année:

2016

Langue:

english

Fichier:

PDF, 612 KB

english, 2016

3

Direct-list algorithm for configuration interaction calculations

Gagliardi, Laura, Bendazzoli, Gian Luigi, Evangelisti, Stefano

Journal:

Journal of Computational Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 232 KB

english, 1997

4

Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation

Rossi, Elda, Bendazzoli, Gian Luigi, Evangelisti, Stefano

Journal:

Journal of Computational Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 984 KB

english, 1998

5

Effective Hamiltonians for extended systems: cyclic polyenes in the PPP approximation

Stefano Evangelisti, Gian Luigi Bendazzoli

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 553 KB

english, 1992

6

A full CI algorithm on the CRAY T3D. Application to the NH3 molecule

Stefano Evangelisti, Gian Luigi Bendazzoli, Roberto Ansaloni, Elda Rossi

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 619 KB

english, 1995

7

A one billion determinant full CI benchmark on the Cray T3D

Stefano Evangelisti, Gian Luigi Bendazzoli, Roberto Ansaloni, Francesca Durì, Elda Rossi

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 716 KB

english, 1996

8

Full configuration interaction calculations on Be2

Stefano Evangelisti, Gian Luigi Bendazzoli, Laura Gagliardi

Journal:

Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 855 KB

english, 1994

9

A Davidson technique for the computation of dispersion constants: Full CI results for Be and LiH

Gian Luigi Bendazzoli, Antonio Monari

Journal:

Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 357 KB

english, 2004

10

On the calculation of high-spin states in the full configuration-interaction formalism

Gian Luigi Bendazzoli, Benjamin Deguilhem, Stefano Evangelisti, Florent Xavier Gadea, Thierry Leininger, Antonio Monari

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 139 KB

english, 2008

11

Erratum to: ‘Full-CI calculation of imaginary frequency-dependent dipole-quadrupole polarizabilities of ground state LiH and the C7 dispersion coefficients of LiH–LiH’ [Chem. Phys. Lett. 363 (2002) 540–543]

Gian Luigi Bendazzoli, Valerio Magnasco, Giuseppe Figari, Marina Rui

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 126 KB

english, 2003

12

An enlarged basis Full-Cl calculation of C7 dispersion coefficients for the LiH–LiH homodimer

Gian Luigi Bendazzoli, Antonio Monari, Valerio Magnasco, Giuseppe Figari, Marina Rui

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 176 KB

english, 2003

13

Frozen-core full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state BeH2 and the C6 dispersion coefficients of its homodimer

Gian Luigi Bendazzoli, Antonio Monari, Giuseppe Figari, Marina Rui, Camilla Costa, Valerio Magnasco

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 125 KB

english, 2005

14

CI calculations of long-range C6 dispersion coefficients for BH–BH

Gian Luigi Bendazzoli, Antonio Monari, Giuseppe Figari, Marina Rui, Camilla Costa, Valerio Magnasco

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 106 KB

english, 2008

15

End states and singlet–triplet degeneracy in linear atomic chains

Antonio Monari, Valentina Vetere, Gian Luigi Bendazzoli, Stefano Evangelisti, Beate Paulus

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 272 KB

english, 2008

16

Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state

Stefano Evangelisti, Antonio Monari, Thierry Leininger, Gian Luigi Bendazzoli

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 397 KB

english, 2010

17

Full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state LiH and the C6 dispersion coefficients of LiH–LiH

Gian Luigi Bendazzoli, Valerio Magnasco, Giuseppe Figari, Marina Rui

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 101 KB

english, 2000

18

Full-CI calculation of imaginary frequency-dependent dipole–quadrupole polarizabilities of ground state LiH and the C7 dispersion coefficients of LiH–LiH

Gian Luigi Bendazzoli, Valerio Magnasco, Giuseppe Figari, Marina Rui

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 79 KB

english, 2002

19

A full-configuration benchmark for the N2 molecule

Elda Rossi, Gian Luigi Bendazzoli, Stefano Evangelisti, Daniel Maynau

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 81 KB

english, 1999

20

A parallel Full-CI algorithm

Roberto Ansaloni, Gian Luigi Bendazzoli, Stefano Evangelisti, Elda Rossi

Journal:

Computer Physics Communications

Année:

2000

Langue:

english

Fichier:

PDF, 958 KB

english, 2000

21

Convergence of the orbital expansion in a correlated system: A test study on positronium

Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger

Journal:

International Journal of Quantum Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 154 KB

english, 2001

22

Variational CI techniques for computing dispersion constants

Gian Luigi Bendazzoli

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 167 KB

english, 2005

23

High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K)

Antonio Monari, Jose Pitarch-Ruiz, Gian Luigi Bendazzoli, Stefano Evangelisti, Jose Sanchez-Marin

Journal:

International Journal of Quantum Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 678 KB

english, 2010

24

Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons

Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 201 KB

english, 2012

25

Full-configuration-interaction study of the metal-insulator transition in a model system: Hn linear chains n=4, 6,…, 16

Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari

Journal:

International Journal of Quantum Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 320 KB

english, 2011

26

A new symmetric group program for direct configuration interaction studies of molecules

Annette Guldberg, Sten Rettrup, Gian Luigi Bendazzoli, Paolo Palmieri

Journal:

International Journal of Quantum Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 441 KB

english, 1987

27

Computation and analysis of the full configuration interaction wave function of some simple systems

Gian Luigi Bendazzoli, Stefano Evangelisti

Journal:

International Journal of Quantum Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 765 KB

english, 1993

28

Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes

Gian Luigi Bendazzoli, Stefano Evangelisti, Laura Gagliardi

Journal:

International Journal of Quantum Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 710 KB

english, 1994

29

Complete active-space configuration interaction with optimized orbitals: Application to Li2

Stefano Evangelisti, Gian Luigi Bendazzoli, Laura Gagliardi

Journal:

International Journal of Quantum Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 284 KB

english, 1995

30

Effective potential energy barriers and X-ray transitions of sulphate ion

Gian Luigi Bendazzoli, Paolo Palmieri

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1974

Langue:

english

Fichier:

PDF, 522 KB

english, 1974

31

Rank-1 approximation to the van der Waals interaction

Gian Luigi Bendazzoli

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2007

Langue:

english

Fichier:

PDF, 205 KB

english, 2007

32

A numerical method for computing dispersion constants

Gian Luigi Bendazzoli, A. Monari, S. Evangelisti

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2009

Langue:

english

Fichier:

PDF, 301 KB

english, 2009

33

Electron localizability and polarizability in tight-binding graphene nanostructures

Stefano Evangelisti, Gian Luigi Bendazzoli, Antonio Monari

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2010

Langue:

english

Fichier:

PDF, 594 KB

english, 2010

34

Is HeH− a stable system?

Gian Luigi Bendazzoli, Stefano Evangelisti, Fabrizio Passarini

Journal:

Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 544 KB

english, 1997

35

A theoretical study of closed polyacene structures

El Khatib, Muammar, Evangelisti, Stefano, Leininger, Thierry, Bendazzoli, Gian Luigi

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 2.65 MB

english, 2012

36

Surprising Electronic Structure of the BeH – Dimer: a Full-Configuration-Interaction Study

Verdicchio, Marco, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 1.41 MB

english, 2013

37

Full Configuration-Interaction Study on the Tetrahedral Li 4 Cluster

Monari, Antonio, Pitarch-Ruiz, Jose, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Sanchez-Marin, Jose

Journal:

Journal of Chemical Theory and Computation

Année:

2008

Langue:

english

Fichier:

PDF, 261 KB

english, 2008

38

The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions: A Test Study on the Neon Dimer

Monari, Antonio, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Angeli, Celestino, Ben Amor, Nadia, Borini, Stefano, Maynau, Daniel, Rossi, Elda

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 244 KB

english, 2007

39

Theoretical Study of Be N Linear Chains: Optimized Geometries and Harmonic Frequencies

Monari, Antonio, Bendazzoli, Gian Luigi, Evangelisti, Stefano

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 331 KB

english, 2009

40

Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

El Khatib, Muammar, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Helal, Wissam, Leininger, Thierry, Tenti, Lorenzo, Angeli, Celestino

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2014

41

A vector and parallel full configuration interaction algorithm

Bendazzoli, Gian Luigi, Evangelisti, Stefano

Journal:

The Journal of Chemical Physics

Année:

1993

Langue:

english

Fichier:

PDF, 1006 KB

english, 1993

42

Behavior of the Position–Spread Tensor in Diatomic Systems

Brea, Oriana, El Khatib, Muammar, Angeli, Celestino, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2013

43

A full configuration interaction study of the low-lying states of the BH molecule

GAGLIARDI, By LAURA, BENDAZZOLI, GIAN LUIGI, EVANGELISTI, STEFANO

Journal:

Molecular Physics

Année:

1997

Langue:

english

Fichier:

PDF, 284 KB

english, 1997

44

[Advances in Quantum Chemistry] A Tribute Volume in Honor of Professor Osvaldo Goscinski Volume 47 || The Hückel Model of Polyacetylene Revisited: Asymptotic Analysis of Peierls Instability

Bendazzoli, Gian Luigi

Année:

2004

Langue:

english

Fichier:

PDF, 199 KB

english, 2004

45

A theoretical study of Be[sub N] linear chains: Variational and perturbative approaches

Pastore, Mariachiara, Monari, Antonio, Angeli, Celestino, Bendazzoli, Gian Luigi, Cimiraglia, Renzo, Evangelisti, Stefano

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 420 KB

english, 2009

46

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Rossi, Elda, Evangelisti, Stefano, Laganà, Antonio, Monari, Antonio, Rampino, Sergio, Verdicchio, Marco, Baldridge, Kim K., Bendazzoli, Gian Luigi, Borini, Stefano, Cimiraglia, Renzo, Angeli, Celestin

Journal:

Journal of Computational Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 624 KB

english, 2014

47

The total Position Spread in mixed-valence compounds: A study on the H4+ model system

Bendazzoli, Gian Luigi, El Khatib, Muammar, Evangelisti, Stefano, Leininger, Thierry

Journal:

Journal of Computational Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 826 KB

english, 2014

48

Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in Hn rings and chains

Giner, Emmanuel, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Monari, Antonio

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 632 KB

english, 2013

49

A permutation-group direct configuration interaction procedure for second order molecular properties. Program implementation with application to the A 2Σ+←X 2Π two-photon transition of the OH radical

Bendazzoli, Gian Luigi, Palmieri, Paolo, Rettrup, Sten

Journal:

The Journal of Chemical Physics

Année:

1989

Langue:

english

Fichier:

PDF, 921 KB

english, 1989

50

Full configuration interaction calculation of singlet excited states of Be[sub 3]

Junquera-Hernández, José Miguel, Sánchez-Marı́n, José, Bendazzoli, Gian Luigi, Evangelisti, Stefano

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 315 KB

english, 2004