![]() Scalar type ECPs are available for all molecular and crystal methods.ĮCP parameters can be specified directly in input script using NWChem format.Įxamples of ECP input can be found in examples/gto/05-input_ecp.py. ECP ¶Įffective core potentials (ECPs) can be specified with the attribute Mole.ecp. The ordering of the basis functions can be verified with the method Mole.ao_labels(). The order of Cartesian GTOs is generated by the code below: For example, after applying all the rules above, we have the following The label z^2 for the Lz=0 component of d function as the short name ofģz^2 - r^2. Short notations are used for basis functions of s, p and d shells. Instead of the order`py`, pz, px used in the table above. The Wikipedia table of spherical harmonics ,Įxcept for the p functions for which the order of px, py, pz is used In each shell, the spherical parts of the GTO basis follow theĬondon-Shortley convention, with the ordering (and phase) given in Or just a single primitive Gaussian function that may have several angular components. On each atom, basisįunctions are grouped according to their angular momentum.įor each value of the angular momentum, the individual shellsĪre sorted from inner shells to outer shells, that is, from large exponents to small exponents.Ī shell can be a real atomic shell, formed as a linear combination of many Gaussians, Grouped in terms of the atoms they are assigned to. This means that basis functions are first Momentum, (3) shells, (4) spherical harmonics. Ordering of basis functions ¶ GTO basis functions are stored in the following order: (1) atoms, (2) angular ![]() A few basis for relativisticĬalculations (e.g. Types of spinors are assumed in the basis. \(l\) (corresponding to spinors with \(j=l-1/2\)) or 0. Kappa can have value \(-l-1\) (corresponding to spinors with \(j=l+1/2\)), The list ]] defines the angular momentum of theīasis, the kappa value, the Gaussian exponents and basis contraction coefficients. Time-dependent Hartree-Fock and density functional theory.Multi-reference perturbation theory (MRPT).Multi-configuration self-consistent field (MCSCF).Auxiliary second-order Green’s function perturbation theory (AGF2).Algebraic diagrammatic construction (ADC).Configuration interaction (CISD and FCI).Second-order Møller–Plesset perturbation theory (MP2).Molecular structure Molecular structure Contents.
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