## Abstract We address the issue first raised by Maseras and Morokuma with regard to the questionable treatment of empty p‐orbitals in the algorithm for natural atomic/bond orbitals (NAOs, NBOs) and associated natural population analysis. We quantify this issue in terms of the numerical error (root
✦ LIBER ✦
Trends in Cyclopentadienyl—Main-Group-Metal Bonding.
✍ Scribed by Peter H. M. Budzelaar; Jeroen J. Engelberts; Joop H. van Lenthe
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 4 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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