P. Malmqvist

发表

A theoretical study of the 1B2u and 1B1u vibronic bands in benzene

B. Roos, Anders Bernhardsson, N. Forsberg, 2000 .

Molcas: a program package for computational chemistry.

B. Roos, P. Malmqvist, R. Lindh, 2003 .

Multiconfigurational perturbation theory: Applications in electronic spectroscopy

Markus P. Fülscher, Manuela Merchán, Luis Serrano-Andrés, 1996 .

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

B. Roos, P. Malmqvist, Giovanni Ghigo, 2004 .

Second-order perturbation theory with a complete active space self-consistent field reference function

Björn O. Roos, Per-Åke Malmqvist, Kerstin Andersson, 1992 .

ON THE USE OF A HESSIAN MODEL FUNCTION IN MOLECULAR GEOMETRY OPTIMIZATIONS

Roland Lindh, Gunnar Karlström, Per-Åke Malmqvist, 1995 .

THE CR2 POTENTIAL ENERGY CURVE STUDIED WITH MULTICONFIGURATIONAL SECOND-ORDER PERTURBATION THEORY

K. Andersson, P. Malmqvist, Per-Olof Widmark, 1994 .

Relativistic quantum chemistry: the multiconfigurational approach

B. Roos, P. Malmqvist, 2004 .

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

B. Roos, P. Malmqvist, M. Merchán, 2000 .

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

B. Roos, M. Fülscher, P. Malmqvist, 1995 .

A CASSCF study of the potential curves for the X 1Σ+, A 1Π, and C 1Σ+ states of the AlH molecule

B. Roos, P. Malmqvist, J. Matos, 1981 .

Modern quantum chemistry with [Open]Molcas.

Mickaël G. Delcey, P. Malmqvist, M. Vacher, 2020, The Journal of chemical physics.

Numerical MCSCF in One and Two Dimensions

J. Olsen, B. Roos, P. Malmqvist, 1989 .

Theoretical Study of the Lowest 1BU States of trans-Stilbene

B. Roos, P. Malmqvist, L. Gagliardi, 2002 .

Exploring the actinide-actinide bond: theoretical studies of the chemical bond in Ac2, Th2, Pa2, and U2.

B. Roos, P. Malmqvist, L. Gagliardi, 2006, Journal of the American Chemical Society.

Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2.

B. Roos, P. Malmqvist, L. Andrews, 2007, Inorganic chemistry.

On the electronic structure of the UO2 molecule

B. Roos, P. Malmqvist, L. Gagliardi, 2001 .

On the Effects of Spin–Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States

B. Roos, P. Malmqvist, 2004 .

Parallelization of a multiconfigurational perturbation theory

Roland Lindh, Valera Veryazov, Victor Vysotskiy, 2013, J. Comput. Chem..

How to Select Active Space for Multiconfigurational Quantum Chemistry

B. Roos, P. Malmqvist, V. Veryazov, 2011 .

An ab initio study of aqueous Fe2+–Fe3+ electron transfer

P. Malmqvist, G. Karlström, 1992 .

The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory

B. Roos, P. Malmqvist, M. Merchán, 1994 .

The RASSCF, RASSI, and CASPT2 methods used on small molecules of astrophysical interest

P. Malmqvist, 1994 .

MOLCAS: A general purpose quantum chemistry program system for correlated wavefunctions

Roland Lindh, Markus P. Fülscher, Per-Olof Widmark, 1994 .

Non-radiative decay and fragmentation in water molecules after 1a−1

P. Malmqvist, R. Lindh, I. F. Galván, 2020 .

Relativistic and correlated calculations on the ground and excited states of ThO

P. Malmqvist, K. Hirao, R. Lindh, 2003 .

Infrared spectra and quantum chemical calculations of the uranium carbide molecules UC and CUC with triple bonds.

B. Roos, P. Malmqvist, A. P. Gonçalves, 2010, Journal of the American Chemical Society.

Theoretical Studies of the Electronic Spectra of Organic Molecules

B. Roos, M. Fülscher, P. Malmqvist, 1995 .

The multi-state CASPT2 method

Luis Serrano-Andrés, Björn O. Roos, Per-Åke Malmqvist, 1998 .

New relativistic ANO basis sets for transition metal atoms.

Roland Lindh, Valera Veryazov, Per-Olof Widmark, 2005, The journal of physical chemistry. A.

Main group atoms and dimers studied with a new relativistic ANO basis set

Roland Lindh, Valera Veryazov, Per-Olof Widmark, 2004 .

Second-order perturbation theory with a CASSCF reference function

Kerstin Andersson, B. Roos, K. Andersson, 1990 .

Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).

P. Malmqvist, K. Pierloot, S. Vancoillie, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

MOLCAS 7: The Next Generation

FRANCESCO AQUILANTE, LUCA DE VICO, NICOLAS FERRÉ, 2010, J. Comput. Chem..

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

Bernd Schimmelpfennig, Björn O. Roos, Per-Åke Malmqvist, 2002 .

Inversion-vibration energies of CH3− and adiabatic electron affinity of CH3

B. Roos, P. Malmqvist, V. Špirko, 1991 .

A theoretical and experimental study of the carbon 1s shake-up structure of benzene

P. Malmqvist, S. Svensson, S. Lunell, 1978 .

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Molecular integrals by numerical quadrature. I. Radial integration

Roland Lindh, Per-Åke Malmqvist, Laura Gagliardi, 2001 .

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2016, J. Comput. Chem..

New relativistic ANO basis sets for actinide atoms

B. Roos, P. Malmqvist, R. Lindh, 2005 .

New relativistic atomic natural orbital basis sets for lanthanide atoms with applications to the Ce diatom and LuF3.

Roland Lindh, Valera Veryazov, Per-Olof Widmark, 2008, The journal of physical chemistry. A.

Vibronic structure in triatomic molecules: The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study

N. Forsberg, P. Malmqvist, L. Serrano-Andrés, 1998 .

Superior photoprotective motifs and mechanisms in eumelanins uncovered.

V. Sundström, P. Malmqvist, A. Huijser, 2014, Journal of the American Chemical Society.

Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table.

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2015 .

The CASSCF state interaction method

Björn O. Roos, Per-Åke Malmqvist, B. Roos, 1989 .

A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions

Jonna C. Stålring, Anders Bernhardsson, P. Malmqvist, 2002 .

A theoretical study of the 21Ag ← 11Ag two-photon transition and its vibronic band in trans-stilbene

Jonna C. Stålring, P. Malmqvist, R. Lindh, 2002 .

A CASSCF‐CCI study of the valence and lower excited states of the benzene molecule

B. Roos, P. Malmqvist, J. Matos, 1987 .

Theoretical characterization of the lowest-energy absorption band of pyrrole

B. Roos, P. Malmqvist, L. Serrano-Andrés, 2002 .

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

Francesco Aquilante, Thomas Bondo Pedersen, Abhik Ghosh, 2008, Journal of chemical theory and computation.

Non-radiative decay and fragmentation in water molecules after 1a1 -14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy.

P. Malmqvist, R. Lindh, I. F. Galván, 2020, The Journal of chemical physics.

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach

Alistair P. Rendell, P. Malmqvist, A. Rendell, 1990 .

Ab initio characterization of C5.

B. Roos, P. Malmqvist, V. Veryazov, 2007, The Journal of chemical physics.

Core-electron relaxation energies and valence-band formation of linear alkanes studied in the gas phase by means of electron spectroscopy

Kai Siegbahn, R. Caudano, Svante Svensson, 1976 .

A restricted active space (RAS) SCF study of the lifetime of theA3Π state of OH+

B. Roos, P. Malmqvist, M. Merchán, 1991 .

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

B. Roos, P. Malmqvist, Per-Olof Widmark, 1990 .

Calculation of transition density matrices by nonunitary orbital transformations

Per-Åke Malmqvist, P. Malmqvist, 1986 .

Influence of the choice of projection manifolds in the CASPT2 implementation

Roland Lindh, Per-Åke Malmqvist, Takeshi Yanai, 2017 .

Experimental and theoretical investigation of simple terminal group 6 arsenide As[triple bond]MF3 molecules.

B. Roos, P. Malmqvist, Xuefeng Wang, 2009, Journal of Physical Chemistry A.

The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.

Laura Gagliardi, Christopher J Cramer, P. Malmqvist, 2008, The Journal of chemical physics.

Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study

Roland Lindh, Per-Åke Malmqvist, P. Malmqvist, 2009 .

Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing.

P. Malmqvist, M. Wierzbowska, R. Lindh, 2004, The Journal of chemical physics.

Vibrational frequencies of ozone : a multiconfigurational approach

K. Andersson, P. Malmqvist, B. Roos, 1992 .

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

B. Roos, M. Fülscher, P. Malmqvist, 1992 .

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

J. Olsen, B. Roos, P. Malmqvist, 1987 .

Core and valence orbitals in solid and gaseous mercury by means of ESCA

P. Malmqvist, S. Svensson, K. Siegbahn, 1976 .

Multiconfiguration perturbation theory with imaginary level shift

Per-Åke Malmqvist, Niclas Forsberg, N. Forsberg, 1997 .

Electric properties of the ozone molecule

K. Andersson, P. Malmqvist, P. Fowler, 1992 .

Heavy element quantum chemistry - the multiconfigurational approach.

B. Roos, P. Malmqvist, L. Gagliardi, 2003 .

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

B. Roos, P. Malmqvist, R. Lindh, 2004 .

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

P. Malmqvist, V. Veryazov, S. Vancoillie, 2016, Journal of chemical theory and computation.

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

Jeppe Olsen, Poul Jørgensen, Ove Christiansen, 1996 .

Electric multipole moment fluctuations in polar liquids.

P. Malmqvist, G. Karlström, P. Linse, 2009, The Journal of chemical physics.

Franck-Condon factors for multidimensional harmonic oscillators

Per-Åke Malmqvist, Niclas Forsberg, N. Forsberg, 1998 .

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

B. Roos, P. Malmqvist, Abhik Ghosh, 2008, Journal of chemical theory and computation.

Theoretical characterization of the lowest-energy absorption band of pyrrole

B. Roos, P. Malmqvist, L. Serrano-Andrés, 2002 .

A theoretical study of the 1 B 2 u and 1 B 1 u vibronic bands in benzene

B. Roos, Anders Bernhardsson, N. Forsberg, 2000 .

MOLCAS 7: The Next Generation

B. Roos, P. Malmqvist, L. Serrano-Andrés, 2010, J. Comput. Chem..

Parallelization of a multiconfigurational perturbation theory

Mickaël G. Delcey, P. Malmqvist, R. Lindh, 2013, J. Comput. Chem..

The binatural orbitals of electronic transitions

Valera Veryazov, Per-Åke Malmqvist, P. Malmqvist, 2012 .

Superior photoprotective motifs and mechanisms in eumelanins uncovered.

V. Sundström, P. Malmqvist, A. Huijser, 2014, Journal of the American Chemical Society.