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Multireference Methods

Multi-reference electron correlation methods such as CASPT2 or MRCI are important for treating strong (static) correlation effects. For example, these methods can be applied to compute highly accurate global potential energy surfaces of electronic ground and excited excited states. Furthermore, non-adiabatic effects can be studied and conical intersections can be characterized. The accuracy of these methods is considerably improved by including explicitly correlated (F12) terms. We are currently working on further improvements of these  methods, in particular on local approximations in order to make them applicable to larger systems.

direct to:
MCSCF
MRCI
CASPTS

Publications:

 

MCSCF/CASSCF

P.J. Knowles and H.-J. Werner
An efficient second-order MCSCF method for long configuration expansions
Chem. Phys. Lett. 115, 259 (1985)

H.-J. Werner and P. J. Knowles
A second order multiconfiguration SCF procedure with optimimum convergence
J. Chem. Phys. 82, 5053 (1985)

H.-J. Werner and W. Meyer
A quadratically convergent MCSCF method for the simultaneous optimization of several states
J. Chem. Phys. 74, 5794 (1981)

H.-J. Werner and W. Meyer
A quadratically convergent multiconfiguration self consistent field method with simultaneous optimization of orbitals and CI coefficients
J. Chem. Phys. 73, 2342 (1980)

MRCI

K.R. Shamasundar, G. Knizia and H.-J. Werner
A new internally contracted multi-reference configuration interaction method
J. Chem. Phys. 135, 054101 (2011)

T. Shiozaki and H.-J. Werner
Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections
J. Chem. Phys. 134, 184104 (2011)

T. Shiozaki, G. Knizia and H.-J. Werner
Explicitly correlated multireference configuration interaction: MRCI-F12
J. Chem. Phys. 134, 034113 (2011)

A. Mitrushchenkov and H.-J. Werner
Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals
Mol. Phys. 105, 1239 (2007)

P. Celani, H. Stoll and H.-J. Werner
The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer
Mol. Phys. 102, 2369 (2004)

A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles and P. Palmieri
Spin-orbit matrixelements for internally contracted multireference configuration interaction wavefunctions
Mol. Phys. 98, 1823 (2000)

P.J. Knowles and H.-J. Werner
Internally contracted multiconfiguration-reference configuration interaction calculations for excited states
Theor. Chim. Acta, 84, 95 (1992)

H.-J. Werner and P.J. Knowles
A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations
Theor. Chim. Acta 78, 175 (1990)

P.J. Knowles and H.-J. Werner
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
Chem. Phys. Lett. 145, 514 (1988)

H.-J. Werner and P.J. Knowles
An internally contracted multiconfiguration reference configuration interaction method
J. Chem. Phys. 89, 5803 (1988)

CASPT2

Filipe Menezes, Daniel Kats and Hans-Joachim Werner
"Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)"

J. Chem. Phys.
145, 124115 (2016)

 W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner
Analytical energy gradients for second-order multireference perturbation theory using density fitting
J. Chem. Phys. 138, 104104 (2013)

T. Shiozaki, C. Woywod, and H.-J. Werner
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method
Phys. Chem. Chem. Phys. 15, 262 (2013)

T. Shiozaki, W. Győrffy, P. Celani and H.-J. Werner
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
J. Chem. Phys. 135, 081106 (2011)

T. Shiozaki and H.-J. Werner
Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
J. Chem. Phys. 133, 141103 (2010)

P. Celani, H. Stoll, and H.-J. Werner
The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer
Mol. Phys. 102, 2369 (2004)

P. Celani and H.-J. Werner
Analytical Energy Gradients for Internally Contracted Second-Order Multi-reference Perturbation Theory (CASPT2)
J. Chem. Phys. 119, 5044 (2003)

P. Celani and H.-J. Werner
Multireference Perturbation Theory for Large Restricted and Selected Active Space Reference Wavefunctions
J. Chem. Phys. 112, 5546 (2000)

H.-J. Werner
Third-order Multiconfiguration Reference Perturbation Theory: The CASPT3 Method
Mol. Phys. 89, 645 (1996)


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