The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

The program system MOLCAS is a package for calculations of electronic and structural
properties of molecular systems in gas, liquid, or solid phase. It contains a number of …

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …

Publisher Summary This chapter discusses the electronic structure calculations for
molecules containing lanthanide atoms. The electronic structure methods discussed are …

Nonrelativistic and one-component relativistic energy-adjusted ab initio pseudopotentials for
the noble gases neon through xenon are presented together with corresponding optimized …

Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from
ab initio configuration interaction (CI) calculations using the difference dedicated CI …

The f-elements and their compounds often possess an unusually complex electronic
structure, governed by the high number of electronic states arising from open f-shells as well …

After a brief review of relativistic effects on the electronic structure of atoms and molecules
the basic ideas of the relativistic ab initio effective core potential method are outlined. The …

We present a study concerning the effect of the on site dd Coulomb interaction energy U on
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …

This paper offers the first series of state-of-the-art quantum chemical calculations (CASSCF,
CASPT2, MS-CASPT2) and analytical models for the well-known problem of quasi-general …