Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid
2013
Abstrakt
The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Pade approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy.
The obtained results are compared with the existing experimental ones.