Perspective on “Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems”

New approach to the semiempirical calcul

New approach to the semiempirical calculation of atomic charges for polypeptides and large molecular systems

✍ Ulrich Sternberg; Frank–thomas Koch; Margit Möllhoff 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 658 KB

## Abstract Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is developed. The bond polarization theory establishes a linear dependence of atomic charges from the bond polarization energy. This energy is calculated from the hybri

Perspective on “On the correlation probl

Perspective on “On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods”

✍ Rodney J. Bartlett 📂 Article 📅 2000 🏛 Springer 🌐 English ⚖ 72 KB

Thirty years of relativistic self-consis

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration

✍ Gulzari L. Malli 📂 Article 📅 2007 🏛 Springer 🌐 English ⚖ 50 KB

Thirty years of relativistic self-consis

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration

✍ Gulzari L. Malli 📂 Article 📅 2007 🏛 Springer 🌐 English ⚖ 237 KB