Quantum chemical calculations have become an everyday tool in chemistry. There are commercial program packages and downloadable basis sets for most needs. However, many chemists rarely go beyond the routine use of these programs, rarely, if ever, checking the original references for basis sets. In this letter, we point out some of the pitfalls of such an approach. Structural parameters of the aluminum-monohalides, AlF, AlCl, AlBr, and AlI, have been calculated using the Gaussian 03 program package and different basis set combinations.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry