On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses

The propagation of basis-set error and g

The propagation of basis-set error and geometry optimization in ab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties

✍ Paul G. Mezey; Ernst -C. Hass 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 626 KB

## Abstract Basis‐set balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,