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1

Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones

J. Pitarch-Ruiz, S. Evangelisti, D. Maynau

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 400 KB

english, 2004

2

Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way

José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 115 KB

english, 2002

3

Vertical spectrum of the C2H system. An open shell (SC)2-CAS-SDCI study

José Pitarch-Ruiz, José Sánchez-Marín, Daniel Maynau

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 116 KB

english, 2003

4

Multistate active spaces from local CAS-SCF molecular orbitals: The photodissociation of HFCO as an example

J. M. Junquera-Hernández, J. Pitarch-Ruiz, J. Sánchez-Marín, S. Evangelisti, D. Maynau

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 266 KB

english, 2005

5

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

J. Pitarch-Ruiz, J. Sánchez-Marín, A. M. Velasco

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 147 KB

english, 2008

6

MQDO theoretical study of the C1Π–X1Σ+ band system of HCl

A.M. Velasco, J.V. Pitarch-Ruiz, I. Martín, C. Lavín, E. Mayor

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 167 KB

english, 2008

7

Theoretical study of the discrete and continuum spectrum of BeH

A.M. Velasco, C. Lavín, I. Martín, J. Pitarch-Ruiz, J. Sánchez-Marín

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 190 KB

english, 2008

8

Rydberg, valence and mixed states in the vertical spectrum of HF

J. Pitarch-Ruiz, J. Sánchez-Marín, C. Lavín, A.M. Velasco, I. Martín

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 179 KB

english, 2009

9

Ab initio study of the C60+Na system

J Pitarch-Ruiz, S Evangelisti, D Maynau

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 284 KB

english, 2004

10

Localized molecular orbitals for excited states n→π* (CO) excitation

Jose Pitarch-Ruiz, Stefano Evangelisti, Daniel Maynau

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 175 KB

english, 2003

11

Local orbitals for the study of the π→π* excitation in polyenes

J. Pitarch-Ruiz, S. Evangelisti, D. Maynau

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 644 KB

english, 2005

12

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

Year:

2010

Language:

english

File:

PDF, 678 KB

english, 2010

13

A theoretical study of the rotational structure of the ϵ(0,0) band of NO

A. M. Velasco, C. Lavín, I. Martin, M. V. Vega, J. Pitarch-Ruiz, J. Sánchez-Marín

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 152 KB

english, 2010

14

Electronic spectrum of F2CO: theoretical calculations of vertical excitation energies and intensities

C. Lavín, A. M. Velasco, I. Martín, J. V. Pitarch-Ruíz, A. M. J. Sánchez de Merás, J. Sánchez-Marín

Journal:

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

Year:

2011

Language:

english

File:

PDF, 255 KB

english, 2011

15

Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra

J. Pitarch-Ruiz, J. Sánchez-Marín, D. Maynau

Journal:

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

Year:

2000

Language:

english

File:

PDF, 98 KB

english, 2000

16

Application of the size-consistent self-consistent intermediate hamiltonian approach to different SDCI. The excited states of N2

J. Pitarch-Ruiz, J. Sánchez-Marı́n, I. Nebot-Gil, N.Ben Amor

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 76 KB

english, 1998

17

The effect of correcting the size-extensivity error in singles and doubles configuration interaction excitation energies

J Pitarch-Ruiz, J Sánchez-Marı́n, D Maynau, J.L Heully

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 116 KB

english, 2001

18

Lower Rydberg series of methane: A combined coupled cluster linear response and molecular quantum defect orbital calculation

Velasco, A. M., Pitarch-Ruiz, J., Sánchez de Merás, Alfredo M. J., Sánchez-Marín, J., Martin, I.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 343 KB

english, 2006

19

Vertical Excitation Energies and Ionization Potentials of H2S. A Size-Consistent Self-Consistent Singles and Doubles Configuration Interaction (SC)2-MR-SDCI Calculation

Pitarch-Ruiz, José, Sánchez-Marín, José, Martín, Inmaculada, Velasco, Ana María

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 64 KB

english, 2002

20

Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states

J. Pitarch-Ruiz, C. J. Calzado, S. Evangelisti, D. Maynau

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 380 KB

english, 2006

21

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

Year:

2008

Language:

english

File:

PDF, 261 KB

english, 2008

22

Full configuration interaction calculation of BeH adiabatic states

Pitarch-Ruiz, J., Sánchez-Marin, J., Velasco, A. M., Martin, I.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 945 KB

english, 2008

23

Does a Sodium Atom Bind to C 60 ?

Pitarch-Ruiz, Jose, Evangelisti, Stefano, Maynau, Daniel

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 104 KB

english, 2005

24

Low-Lying Rydberg States of HCl

Pitarch-Ruiz, J., Sánchez de Merás, A., Sánchez-Marín, J., Velasco, A. M., Lavín, C., Martín, I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 56 KB

english, 2008

25

Theoretical Study of Spectral Intensities of Formaldehyde in the Discrete and Continuum Regions

Lavín, C., Velasco, A. M., Vega, M. V., Marín, I., Pitarch-Ruiz, J., Sánchez Marín, J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 170 KB

english, 2009

26

Excitation Energies and Photoabsorption Oscillator Strengths of the Rydberg Series in CF 3 Cl. A Linear Response and Quantum Defect Study

Pitarch-Ruiz, J., Sánchez de Merás, A., Sánchez-Marín, J., Mayor, E., Velasco, A. M., Martín, I.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 47 KB

english, 2007

27

Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH

Martín, I., Lavín, C., Pérez-Delgado, Y., Pitarch-Ruiz, J., Sánchez-Marín, J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 57 KB

english, 2001

28

MRSDCI Vertical Excitation Energies and MQDO Intensities for Electronic Transitions to Rydberg States in H 2 S

Velasco, A. M., Martín, I., Pitarch-Ruiz, J., Sánchez-Marín, J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 56 KB

english, 2004

29

The vertical spectrum of H 2 CO revisited: (SC) 2 -CI and CC calculations

PITARCH-RUIZ, JOSE, SANCHEZ-MARIN, JOSE, DE MERAS, ALFREDO SANCHEZ, MAYNAU, DANIEL

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 1.08 MB

english, 2003

30

The open shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials

Pitarch-Ruiz, J., Sánchez-Marı́n, J., Maynau, D.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 365 KB

english, 2000

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