MOLPRO
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Related Items (22)
Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy ⋮ Smeared Coulomb potential orbitals. I: Asymptotic expansion ⋮ Tensor decomposition in electronic structure calculations on 3D Cartesian grids ⋮ Efficient hybrid-symbolic methods for quantum mechanical calculations ⋮ Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals ⋮ Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach ⋮ Non linear adjustments with external conditions ⋮ \textsc{Quantics}: a general purpose package for \textsc{quant}um molecular dynam\textsc{ics} simulations ⋮ M-CHIPR: a Mathematica program for constructing multi-state coupled adiabatic potential energy functions in triatomic molecule using many body partitioning approach ⋮ Verification of the cross 3D algorithm on quantum chemistry data ⋮ Fast and accurate 3D tensor calculation of the Fock operator in a general basis ⋮ The crypto-Hermitian smeared-coordinate representation of wave functions ⋮ Automatic code generation in density functional theory ⋮ Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems ⋮ Tensor Numerical Methods in Quantum Chemistry ⋮ A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent Hartree Fock frame ⋮ Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry ⋮ Numerical Solution of the Hartree–Fock Equation in Multilevel Tensor-Structured Format ⋮ Numerical methods for Kohn–Sham density functional theory ⋮ The determination of point groups from imprecise molecular geometries ⋮ Unified regression model in fitting potential energy surfaces for quantum dynamics ⋮ Computing electronic structures: a new multiconfiguration approach for excited states
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