Accurate Properties of Small Atoms and Molecules |
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Page A-25
... algorithm for computing the values of the ML J integrals B ( B ) given the functions B1 ( 8 ) . The functions B ( 8 ) BL are generated by a continued fractions algorithm ( in the subprogram BLX ) . The ratio PL ( 8 ) B , ( B ) L = BL ...
... algorithm for computing the values of the ML J integrals B ( B ) given the functions B1 ( 8 ) . The functions B ( 8 ) BL are generated by a continued fractions algorithm ( in the subprogram BLX ) . The ratio PL ( 8 ) B , ( B ) L = BL ...
Page A-43
... Algorithm - HME is the control program for the implementation of the operator Ho - E . It calls various subprograms to generate the final wavefunction . A do - loop over the basis functions in the input wave function generates the ...
... Algorithm - HME is the control program for the implementation of the operator Ho - E . It calls various subprograms to generate the final wavefunction . A do - loop over the basis functions in the input wave function generates the ...
Page A-90
... Algorithm · The algorithm can be found in Ref . 11. For x = 1 , P1 ° ( x ) = 1 . For other values of x , PM ( x ) i PM ( x ) = ( x2 - 1 ) M / 2 M ( 1 - x ) * L - M Li = 0 TLM = 0 ( L + M ) ! ( L - M ) ! 1 M 2 " M ! i TLM = -TLM ...
... Algorithm · The algorithm can be found in Ref . 11. For x = 1 , P1 ° ( x ) = 1 . For other values of x , PM ( x ) i PM ( x ) = ( x2 - 1 ) M / 2 M ( 1 - x ) * L - M Li = 0 TLM = 0 ( L + M ) ! ( L - M ) ! 1 M 2 " M ! i TLM = -TLM ...
Common terms and phrases
11S ground accurate Algorithm angular approximate atomic units basis functions basis set bounds to dynamic C. L. Pekeris calculations Calling Programs Chem Chung Common Blocks Comparison computed continued fraction convergent corresponding CPHF Dalgarno determined dispersion profiles Dynamic polarizability eigenvalues ERROR is called error message excitation frequency expectation values exponents Gaussian quadrature Hartree-Fock helium imaginary frequencies Input integrand Internal Data Karplus lower bounds M. T. Anderson message is output metastable negative hydrogen ion nonlinear parameters number of terms obtained output and ERROR P. W. Langhoff Padé approximant perturbation functions perturbation theory Phys powers of r12 Proc pseudospectrum quadrature Rebane recurrence coefficients Rigorous bounds present rigorous upper second excitation energy Starkschall Statement Functions static dipole polarizability static polarizability subprogram Table two-electron atoms unperturbed upper and lower upper bound variation-perturbation Variational Estimates Frequency wavefunctions Weinhold XIINT