Abstract
In response to Van Mourik's comments on our paper (J Comput Chem 2007, 28, 1208.) we present an extended version of our rotation method. We also prove that intramolecular interaction energies as well the basis set superposition errors calculated with our rotation method are comparable with those obtained by the counterpoise method of Boys and Bernardi (Mol Phys 1970, 19, 533). In intramolecular interaction energy calculations, if the interacting groups are in proximity, our rotation method is recommended to avoid artificial interactions, which can be induced by fragmentation,
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4-7 |
| Number of pages | 4 |
| Journal | Journal of Computational Chemistry |
| Volume | 29 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 15 2008 |
All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Computational Mathematics
Fingerprint Dive into the research topics of 'Reply to "Comment on aromatic-backbone interactions in model α-helical peptides"'. Together they form a unique fingerprint.
Cite this
Csontos, J., Palermo, N. Y., Murphy, R. F., & Lovas, S. (2008). Reply to "Comment on aromatic-backbone interactions in model α-helical peptides". Journal of Computational Chemistry, 29(1), 4-7. https://doi.org/10.1002/jcc.20868