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1

On the use of a Hessian model function in molecular geometry optimizations

Roland Lindh, Anders Bernhardsson, Gunnar Karlström, Per-Åke Malmqvist

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 556 KB

english, 1995

2

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)

Giovanni Ghigo, Björn O. Roos, Per-Åke Malmqvist

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 308 KB

english, 2004

3

New relativistic ANO basis sets for actinide atoms

Björn O. Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 114 KB

english, 2005

4

The multi-state CASPT2 method

James Finley, Per-Åke Malmqvist, Björn O. Roos, Luis Serrano-Andrés

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 104 KB

english, 1998

5

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Per-Olof Widmark, Per-Åke Malmqvist, Björn O. Roos

Journal:

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

Year:

1990

Language:

english

File:

PDF, 925 KB

english, 1990

6

Molecular integrals by numerical quadrature. I. Radial integration

Roland Lindh, Per-Åke Malmqvist, Laura Gagliardi

Journal:

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

Year:

2001

Language:

english

File:

PDF, 331 KB

english, 2001

7

The binatural orbitals of electronic transitions

Malmqvist, Per Åke, Veryazov, Valera

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 423 KB

english, 2012

8

MOLCAS: a program package for computational chemistry

Gunnar Karlström, Roland Lindh, Per-Åke Malmqvist, Björn O Roos, Ulf Ryde, Valera Veryazov, Per-Olof Widmark, Maurizio Cossi, Bernd Schimmelpfennig, Pavel Neogrady, Luis Seijo

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 337 KB

english, 2003

9

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF 3

Roos, Björn O., Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof, Borin, Antonio Carlos

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 380 KB

english, 2008

10

New Relativistic ANO Basis Sets for Transition Metal Atoms

Roos, Björn O., Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 53 KB

english, 2005

11

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set

Roos, Björn O., Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 102 KB

english, 2004

12

Kinetic characterization of the interaction of the Z-fragment of protein A with mouse-IgG3 in a volume in chemical space

Karl Andersson, Susanne Gülich, Markku Hämäläinen, Per-Åke Nygren, Sophia Hober, Magnus Malmqvist

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1999

Language:

english

File:

PDF, 154 KB

english, 1999

13

Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)

Steven Vancoillie, Per-Åke Malmqvist, Kristine Pierloot

Journal:

Year:

2007

Language:

english

File:

PDF, 207 KB

english, 2007

14

MOLCAS 7: The Next Generation

Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-åke Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pitoňák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 618 KB

english, 2010

15

A non-linear approach to configuration interaction: The low-rank CI method (LR CI)

Jeppe Olsen, Per-åke Malmqvist, Björn O. Roos, Roland Lindh, Per-Olof Widmark

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 894 KB

english, 1987

16

The CASSCF state interaction method

Per-Åke Malmqvist, Björn O. Roos

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 604 KB

english, 1989

17

A theoretical study of the low-lying excited states of ozone

Piotr Borowski, Markus Fülscher, Per-Åke Malmqvist, Björn O. Roos

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 689 KB

english, 1995

18

Size inconsistency of the IOPT method

Per-Åke Malmqvist

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 295 KB

english, 1995

19

On the inherent divergence in the Møller-Plesset series. The neon atom — a test case

Ove Christiansen, Jeppe Olsen, Poul Jørgensen, Henrik Koch, Per-Åke Malmqvist

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 583 KB

english, 1996

20

An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

Per-Åke Malmqvist, Björn O. Roos, Markus P. Fülscher, Alistair P. Rendell

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 839 KB

english, 1992

21

The restricted active space (RAS) state interaction approach with spin–orbit coupling

Per Åke Malmqvist, Björn O. Roos, Bernd Schimmelpfennig

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002

22

Multiconfiguration perturbation theory with imaginary level shift

Niclas Forsberg, Per-Åke Malmqvist

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 601 KB

english, 1997

23

Franck-Condon factors for multidimensional harmonic oscillators

Per-Åke Malmqvist, Niclas Forsberg

Journal:

Chemical Physics

Year:

1998

Language:

english

File:

PDF, 325 KB

english, 1998

24

Role of electronic curve crossing of benzene S1 state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study

Ajitha Devarajan, Alexander Gaenko, Roland Lindh, Per-Åke Malmqvist

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 802 KB

english, 2009

25

How to select active space for multiconfigurational quantum chemistry?

Valera Veryazov, Per Åke Malmqvist, Björn O. Roos

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 197 KB

english, 2011

26

Calculation of transition density matrices by nonunitary orbital transformations

Per Åke Malmqvist

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 705 KB

english, 1986

27

A restricted active space (RAS) SCF study of the lifetime of theA3

Manuela Merchán, Per-Åke Malmqvist, Björn O. Roos

Journal:

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

Year:

1991

Language:

english

File:

PDF, 750 KB

english, 1991

28

Inclusion of dynamic σ-π polarization in π-electronab initiocalculations

Per-Åke Malmqvist, Björn O. Roos

Journal:

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

Year:

1992

Language:

english

File:

PDF, 629 KB

english, 1992

29

Björn’s top ten

Roland Lindh, Per Åke Malmqvist

Journal:

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

Year:

2003

Language:

english

File:

PDF, 162 KB

english, 2003

30

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Sergey Gusarov, Per-Åke Malmqvist, Roland Lindh, Björn O. Roos

Journal:

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

Year:

2004

Language:

english

File:

PDF, 355 KB

english, 2004

31

Dissociative recombination of HeH+. I. Rovibrational spectrum of HeH Rydberg states

Wolfgang P. Kraemer, Per-Åke Malmqvist

Journal:

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

Year:

1998

Language:

english

File:

PDF, 191 KB

english, 1998

32

Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds

Wang, Xuefeng, Andrews, Lester, Malmqvist, Per-Åke, Roos, Björn O., Gonçalves, António P., Pereira, Cláudia C. L., Marçalo, Joaquim, Godart, Claude, Villeroy, Benjamin

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 228 KB

english, 2010

33

Infrared Spectrum and Bonding in Uranium Methylidene Dihydride, CH 2 UH 2

Lyon, Jonathan T., Andrews, Lester, Malmqvist, Per-Åke, Roos, Björn O., Yang, Tianxiao, Bursten, Bruce E.

Journal:

Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 280 KB

english, 2007

34

Parallelization of a multiconfigurational perturbation theory

Vancoillie, Steven, Delcey, Mickaël G., Lindh, Roland, Vysotskiy, Victor, Malmqvist, Per-Åke, Veryazov, Valera

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 823 KB

english, 2013

35

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co III (diiminato)(NPh)

Aquilante, Francesco, Malmqvist, Per-Åke, Pedersen, Thomas Bondo, Ghosh, Abhik, Roos, Björn Olof

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 374 KB

english, 2008

36

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac 2 , Th 2 , Pa 2 , and U 2

Roos, Björn O., Malmqvist, Per-Åke, Gagliardi, Laura

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 277 KB

english, 2006

37

Superior Photoprotective Motifs and Mechanisms in Eumelanins Uncovered

Corani, Alice, Huijser, Annemarie, Gustavsson, Thomas, Markovitsi, Dimitra, Malmqvist, Per-Åke, Pezzella, Alessandro, d’Ischia, Marco, Sundström, Villy

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.96 MB

english, 2014

38

Theoretical Study of the Lowest 1 B U States of trans -Stilbene

Gagliardi, Laura, Orlandi, Giorgio, Molina, Vicent, Malmqvist, Per-Åke, Roos, Björn

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

39

On the Electronic Structure of the UO 2 Molecule

Gagliardi, Laura, Roos, Björn O., Malmqvist, Per-Åke, Dyke, John M.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 54 KB

english, 2001

40

Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As≡MF 3 Molecules

Wang, Xuefeng, Andrews, Lester, Knitter, Marta, Malmqvist, Per-Åke, Roos, Björn O.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.50 MB

english, 2009

41

On the low-lying singlet excited states of styrene: a theoretical contribution

Molina, Vicent, Merchán, Manuela, Roos, Björn O., Malmqvist, Per-Åke

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 148 KB

english, 2000

42

Using on-top pair density for construction of correlation functionals for multideterminant wave functions

Gusarov, Sergey, Malmqvist *, Per-Åke, Lindh, Roland

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 182 KB

english, 2004

43

Transition probability calculations for atoms using nonorthogonal orbitals

Olsen, Jeppe, Godefroid, Michel R., Jönsson, Per, Malmqvist, Per Åke, Fischer, Charlotte Froese

Journal:

Physical Review E

Year:

1995

File:

PDF, 1.87 MB

1995

44

A theoretical study of the 2 1 A g ← 1 1 A g two-photon transition and its vibronic band in trans -stilbene

STÅLRING, JONNA, GAGLIARDI, LAURA, MALMQVIST, PER-ÅKE, LINDH, ROLAND

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 549 KB

english, 2002

45

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

Vancoillie, Steven, Malmqvist, Per Åke, Veryazov, Valera

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 2.14 MB

english, 2016

46

SPIE Proceedings [SPIE OE/LASE '90, 14-19 Jan., Los Angeles, CA - Los Angeles, CA (Sunday 14 January 1990)] Time-Resolved Laser Spectroscopy in Biochemistry II - Ab initio quantum chemical calculations of excitation energies and transition moments for the nucleic acid base monomers

Fulscher, Markus P., Malmqvist, Per-Ake, Roos, Bjorn O., Lakowicz, Joseph R.

Year:

1990

Language:

english

File:

PDF, 320 KB

english, 1990

47

Multiconfigurational Quantum Chemistry || Front Matter

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 182 KB

english, 2016

48

Multiconfigurational Quantum Chemistry || Relativistic Effects

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 107 KB

english, 2016

49

Multiconfigurational Quantum Chemistry || The Multireference CI Method

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 81 KB

english, 2016

50

Multiconfigurational Quantum Chemistry || The RAS State-Interaction method

Roos, Björn O., Lindh, Roland, Malmqvist, Per Åke, Veryazov, Valera, Widmark, Per-Olof

Year:

2016

Language:

english

File:

PDF, 87 KB

english, 2016