Configuration interaction wave

Eq. (15b) for OH + H2 using multi reference configuration interaction wave functions. 

A configuration interaction wave function is a multiple-determinant wave function. This is constructed by starting with the HF wave function and making new determinants by promoting electrons from the occupied to unoccupied or-... 

Use Configuration Interaction to predict the electronic spectra of molecules. The Configuration Interaction wave function computes a ground state plus low lying excited states. You can obtain electronic absorption frequencies from the differences between the energies of the ground state and the excited states. 

Shepard R (1995) The analytic gradient method for configuration interaction wave functions. Yarkony DR (ed) In Modern electronic structure theory part I, World Scientific, Singapore, p 345... 

Figure 2. (rel) = AEf2 and C(nonrel) = AE12.A, iiA, at each iteration of the solution of Eq. (15b) for OH + H2 using multireference configuration interaction wave functions. 

MAPPING A MOLECULAR ORBITAL CONFIGURATION INTERACTION WAVE FUNCTION INTO A VALENCE BOND WAVE FUNCTION... 

Projecting the Molecular Orbital Configuration Interaction Wave Function Onto the Rumer Basis of Valence Bond Structures... 

Jeziorski B, Paldus J (1990) Valence universal exponential ansatz and the cluster structure of multireference configuration interaction wave function. J Chem Phys 90 2714-2731... 

This series could be continued to include all possible substituted determinants, in which case it would correspond to a full configuration interaction wave function,... 

The exponential operator T creates excitations from 4>o according to T = l + 72 + 73 + , where the subscript indicates the excitation level (single, double, triple, etc.). This excitation level can be truncated. If excitations up to Tn (where N is the number of electrons) were included, vPcc would become equivalent to the full configuration interaction wave function. One does not normally approach this limit, but higher excitations are included at lower levels of coupled-cluster calculations, so that convergence towards the full Cl limit is faster than for MP calculations. 

IV. Derivatives from Multireference Configuration Interaction Wave Functions... 

K. Thompson, T.J. Martinez, Ab initio interpolated quantum dynamics on coupled electronic states with fuU configuration interaction wave functions, /. Chem. Phys. 110 (3) (1999) 1376-1382. 

The analysis of the dipole moment curves for the motion of the adsorbate perpendicular to the surface provides additional information about the degree of ionicity of a given surface chemical bond. Moreover, the analysis of the dipole moment curves is also related to the interpretation of variations of the surface work function induced by the presence of the adsorbate. However, the response of the surface to the presence of the adsorbate does not permit to extract directly adsorbate charges from the dipole moment curve. A procedure based in the use of frozen densities has been proposed that permits to avoid the effect of the surface polarization on the dipole moment curve. Unfortunately, this method has not been yet extensively used. To close this short discussion about the different procedures commonly used to interpret the chemical bond between chemical species and the surface of a catalyst in terms of net charges we mention the valence bond reading of Hartree-Fock and Configuration Interaction wave functions. This procedure has been used to interpret the electronic correlation effect on the surface chemical bond. ... 

H. F. Schaefer, Configuration Interaction Wave Functions and the Properties of Atoms and Diatomic Molecules, PhD thesis, Stanford University, Stanford, CA, 1969. 

Non-variational calculations for simple configuration interaction wave-functions for beryllium... 

As described above, to obtain accurate Born-Oppenheimer wave functions and potential energy surfaces one has to account for electron correlation. This can be done with a configuration interaction wave function, Eq. (3.13), by writing T, as a mixture of the for the different Slater determinants, that is,... 

In the Hartree-Fock approximation, the wave function of an atom (or molecule) is a Slater determinant or a linear combination of a few Slater determinants [for example, Eq. (10.44)]. A configuration-interaction wave function such as (11.17) is a linear combination of many Slater determinants. To evaluate the energy and other properties of atoms and molecules using Hartree-Fock or configuration-interaction wave functions, we must be able to evaluate integrals of the form (H b D), where D and D are Slater determinants of orthonormal spin-orbiteils and B is an operator. 

By comparing experimental or accurate theoretical results with others based on approximate models, it is possible to determine which among those models offers the best approximate constants of the motion and quantum numbers to describe particular states. This approach is used to evaluate and compare the extent of validity of independent-particle, Hartree-Fock and collective, molecule-like descriptions of atoms with two valence electrons. The comparisons are made on the basis of overlaps, oscillator strengths, momentum correlation and quadrupole moments. The criterion for each evaluation is the extent of agreement with results obtained from well-converged Sturmian Configuration Interaction wave functions. 

Roostaei B, Ermler WC (2012) Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions. Comput Phys Commun 183(3) 594-599... 

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