swMATH6125MaRDI QIDQ18259FDOQ18259
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Cited In (41)
- Smeared Coulomb potential orbitals. I: Asymptotic expansion
- The crypto-Hermitian smeared-coordinate representation of wave functions
- MOLCAS
- Numerical methods for Kohn–Sham density functional theory
- Verification of the cross 3D algorithm on quantum chemistry data
- Tensor numerical methods in quantum chemistry
- Tensor decomposition in electronic structure calculations on 3D Cartesian grids
- Non linear adjustments with external conditions
- Q-Chem
- Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy
- Efficient hybrid-symbolic methods for quantum mechanical calculations
- Fast and accurate 3D tensor calculation of the Fock operator in a general basis
- Symmetrizer
- EinSum
- GAUSSIAN
- TURBOMOLE
- SelInv
- Jmol
- Psi4
- EVAN
- Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems
- Computing electronic structures: a new multiconfiguration approach for excited states
- PySCF
- CRYSCOR
- SMILES
- CRYSTAL
- Libint
- dfauto
- Dalton
- Fanpy
- pycma
- Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals
- Automatic code generation in density functional theory
- Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
- Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach
- Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format
- The determination of point groups from imprecise molecular geometries
- A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent Hartree Fock frame
- \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
- Unified regression model in fitting potential energy surfaces for quantum dynamics
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