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About This Product
<< Overview >>
■Efficient electronic correlation handling
Molpro is an ab initio molecular orbital calculation software developed mainly by Professor Werner (University of Stuttgart, Germany) and Professor Knowles (Cardiff University, UK), and is characterized by its accurate and efficient handling of electronic correlations. It is equipped with various calculation functions related to the handling of electronic correlations, such as the configuration interaction method, cluster expansion method, multiconfiguration SCF method, and multiconfiguration reference perturbation method.
Normally, these methods have been applied only to small molecules because the computational cost increases rapidly with respect to the molecular size, but Molpro employs integral direct local electron correlation methods and can handle larger molecules.
■ Highly accurate excited state calculation
Molpro, which has strengths in calculation methods using multiconfiguration wave functions, can be said to be an excellent software for handling excited states.Since it can calculate accurate excited state wave functions, it can be used to estimate excitation energies and Suitable for studying excited states, such as searching for conical intersections.
<< Features >>
■Calculation method
・Valence bond method: CASVB
・Hartree-Fock method: RHF, UHF, ROHF, DF-HF
- Interaction method between configurations: CISD(T), QCISD(T), LQCISD(T), DF-LQCISD(T), FullCI, etc.
・Møller-Plesset perturbation method: MP2, MP3, MP4, LMP4, DF-LMP4, DF-LMP2-F12, DF-LMP2-R12, etc.
・Cluster expansion method: CCSD(T), BCCD, LCCSD(T), DF-LCCSD(T), EOM-CCSD, CCSD(T)-F12, etc.
・Multi-location SCF method: CASSCF, RASSCF
・Multi-reference Cl method: MRCI
・Multi-reference perturbation method: MRPT2, MRPT3
・Multi-configuration reference perturbation method: CIPT2
・Density functional theory: LDA, GGA (Beck88, PW91, PBE, etc.), Hybrid (B3LYP, BHLYP, etc.)
・Relativistic effect: Scalar (DKH, Cowan-Griffin correction), Spin-Orbit (BP operator), ECP
・Solvent effect: COSMO
・External field settings: point charge, electrostatic field
■Structure prediction/reaction analysis
・Structural optimization calculation: Rotational Function, GDIIS, Quadratic Steepest Descent, Augmented Hessian
・Transition state search: Rotational Function, GDIIS, Quadratic Steepest Descent
・Reaction route: QSDPATH
■Property calculation
・Thermodynamic properties: enthalpy, entropy, partition function, molar specific heat, etc.
・lR spectrum
・Multipole moment
・Excitation energy and intensity
・NBO analysis, NPA analysis
■Analysis function
・Calculation of non-adiabatic coupling matrix elements* using MCSCF wave function
・Valence orbital analysis using CASSCF wave function
・One-electron transition characteristics using MCSCF/MRCI wave function
・Two-electron transition characteristics using MCSCF wave function
・Localized orbital output
・Density matrix analysis using Distributed Multipole Analysis**
・Vibration analysis considering anharmonic terms
* H. J. Werner, B. Follmeg, M. H. Alexander, J. Chem. Phys. 89, 3139 (1988).
T. Pacher, L. S. Cederbaum, H. Köppel, J. Chem. Phys. 89, 7367 (1988).
** A. J. Stone, Chem. Phys. Letters 83, 233 (1981).
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Product
Quantum chemical calculation software Molpro
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