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6-311+G(2df,2p) In summary; the 6-31G* basis set (defined for the atoms H through Zn) is a split-valence double-zeta polarized basis set that adds to the 6-31G set five d-type Cartesian-Gaussian polarization functions on each of the atoms Li through Ca and ten f-type Cartesian Gaussian polarization functions on each of the atoms Sc through Zn.
The 6-311G basis set is replaced by the smaller 6-31G basis. The final MP2 calculations use a larger basis set, generally just called G3large, and correlating all the electrons not just the valence electrons as in G2 theory, additionally a spin-orbit correction term and an empirical correction for valence electrons are introduced.
STO-nG basis sets are minimal basis sets, where primitive Gaussian orbitals are fitted to a single Slater-type orbital (STO).originally took the values 2 – 6. They were first proposed by John Pople. A minimum basis set is where only sufficient orbitals are used to contain all the electrons in the neutral atom. Thus for the hydrogen atom, only a single 1s orbital is needed, while for a carbon ...
Spartan Spectra & Properties Database (SSPD) – a set of about 252,000 molecules, with structures, energies, NMR and IR spectra, and wave functions calculated using the EDF2 [28] density functional theory with the 6-31G* basis set. [88] Spartan Molecular Database (SMD) – a set of about 100,000 molecules calculated from following models:
HOMO-1 of telluroxide (PT-O) calculated with the B3LYP functional [13] and 6-31G(d) basis set [14] using Avogadro [15] and GAMESS. [ 16 ] [ 17 ] Addition of 1 equiv of mCPBA to a solution of PT led to an immediate colour change from colourless to yellow.
In the context of the Hartree–Fock method, the best possible solution is at the Hartree–Fock limit; i.e., the limit of the Hartree–Fock energy as the basis set approaches completeness. (The other is the full-CI limit , where the last two approximations of the Hartree–Fock theory as described above are completely undone.
The risks of oversaving in an HYSA. While high-yield savings accounts are ideal for building an emergency fund and saving for short-term goals, oversaving in an HYSA has its drawbacks. The most ...
The use of Gaussian orbitals in electronic structure theory (instead of the more physical Slater-type orbitals) was first proposed by Boys [2] in 1950. The principal reason for the use of Gaussian basis functions in molecular quantum chemical calculations is the 'Gaussian Product Theorem', which guarantees that the product of two GTOs centered on two different atoms is a finite sum of ...