TY - JOUR
T1 - On geminals and symplectic bases in quantum chemistry
AU - Liu, Jing Yao
AU - Sun, Chia Chung
AU - Huang, Xu Ri
AU - Li, Ze Sheng
PY - 1997/7
Y1 - 1997/7
N2 - The construction of a symplectic basis set with N electrons is exhibited by means of three kinds of units, the first kind geminal, the second kind geminal and the one-particle operators. The optimization procedure of the variation method is extended to the coefficients in the linear sum of the symplectic bases, the parameters in the geminals, and the orbitals. For practical use, these bases are expanded explicitly as a linear sum of the Slater determinants. For illustration, the LiH molecule, which is taken as an example, is calculated by using some symplectic bases.
AB - The construction of a symplectic basis set with N electrons is exhibited by means of three kinds of units, the first kind geminal, the second kind geminal and the one-particle operators. The optimization procedure of the variation method is extended to the coefficients in the linear sum of the symplectic bases, the parameters in the geminals, and the orbitals. For practical use, these bases are expanded explicitly as a linear sum of the Slater determinants. For illustration, the LiH molecule, which is taken as an example, is calculated by using some symplectic bases.
UR - http://www.scopus.com/inward/record.url?scp=0031482018&partnerID=8YFLogxK
U2 - 10.1023/A:1019118318475
DO - 10.1023/A:1019118318475
M3 - Article
AN - SCOPUS:0031482018
SN - 0259-9791
VL - 21
SP - 159
EP - 182
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
IS - 2
ER -