TY - JOUR
T1 - Basis set dependence of atomic spin populations
AU - Philips, Jordan J.
AU - Hudspeth, Mathew A.
AU - Browne, Philip M.
AU - Peralta, Juan E.
N1 - Funding Information:
The authors acknowledge support from NSF DMR-0906617 and an award from Research Corporation. The authors thank Ibério de P. R. Moreira for kindly providing the structures of α-4-dehydrotoluene and YAFZOU.
PY - 2010/7/29
Y1 - 2010/7/29
N2 - To assess the basis set dependence of different population analysis methods, a comparison of spin populations for five open-shell systems (CF 2CCH,C3H7,CH2OH, α-4-dehydrotoluene, and a binuclear Cu complex) was carried out across 13 standard basis sets, including minimal basis and variations of the Pople and correlation consistent families of basis sets. Mulliken, Löwdin, Bader's Atoms in Molecules (AIM), Natural Population Analysis (NPA), Hirshfeld, and Minimum Basis Set Mulliken (MBS) are used. In contrast to the well known basis set sensitivity of the Mulliken population, we show that although the spin populations can be somewhat different, the MBS and the NPA methods trend the least with basis set choice.
AB - To assess the basis set dependence of different population analysis methods, a comparison of spin populations for five open-shell systems (CF 2CCH,C3H7,CH2OH, α-4-dehydrotoluene, and a binuclear Cu complex) was carried out across 13 standard basis sets, including minimal basis and variations of the Pople and correlation consistent families of basis sets. Mulliken, Löwdin, Bader's Atoms in Molecules (AIM), Natural Population Analysis (NPA), Hirshfeld, and Minimum Basis Set Mulliken (MBS) are used. In contrast to the well known basis set sensitivity of the Mulliken population, we show that although the spin populations can be somewhat different, the MBS and the NPA methods trend the least with basis set choice.
UR - http://www.scopus.com/inward/record.url?scp=77955550737&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.06.046
DO - 10.1016/j.cplett.2010.06.046
M3 - Article
AN - SCOPUS:77955550737
SN - 0009-2614
VL - 495
SP - 146
EP - 150
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -