The following pages link to MOLPRO (Q18259):
Displaying 22 items.
- Efficient hybrid-symbolic methods for quantum mechanical calculations (Q311842) (← links)
- Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals (Q313833) (← links)
- Non linear adjustments with external conditions (Q432002) (← links)
- Fast and accurate 3D tensor calculation of the Fock operator in a general basis (Q483804) (← links)
- The crypto-Hermitian smeared-coordinate representation of wave functions (Q691867) (← links)
- Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry (Q740811) (← links)
- Smeared Coulomb potential orbitals. I: Asymptotic expansion (Q830779) (← links)
- Tensor decomposition in electronic structure calculations on 3D Cartesian grids (Q834125) (← links)
- Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach (Q1692720) (← links)
- The determination of point groups from imprecise molecular geometries (Q2072222) (← links)
- Unified regression model in fitting potential energy surfaces for quantum dynamics (Q2084807) (← links)
- Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy (Q2363727) (← links)
- A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent Hartree Fock frame (Q2517597) (← links)
- Computing electronic structures: a new multiconfiguration approach for excited states (Q2576290) (← links)
- \textsc{Quantics}: a general purpose package for \textsc{quant}um molecular dynam\textsc{ics} simulations (Q2698833) (← links)
- M-CHIPR: a Mathematica program for constructing multi-state coupled adiabatic potential energy functions in triatomic molecule using many body partitioning approach (Q2701270) (← links)
- Tensor numerical methods in quantum chemistry (Q2797124) (← links)
- Numerical Solution of the Hartree–Fock Equation in Multilevel Tensor-Structured Format (Q3095048) (← links)
- Verification of the cross 3D algorithm on quantum chemistry data (Q3529892) (← links)
- Numerical methods for Kohn–Sham density functional theory (Q5230523) (← links)
- Automatic code generation in density functional theory (Q5938261) (← links)
- Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems (Q5950833) (← links)
