Chem. J. Chinese Universities ›› 1982, Vol. 3 ›› Issue (2): 251.

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GENERAL PROGRAM FOR AB INITIO SCF MO CALCULATIONS OF ORGANIC MOLECULES AND SELECTION OF BASIS SETS FOR C AND H ATOMS

Wang Demin, Deng Kunzie, Zhu Zhixian, Han Yuzhen, Shi Nai, Wu Rongzhi, Li Lemin, Hsu Kwang-Hsien   

  1. Peking University, Beijing
  • Received:1980-12-19 Online:1982-04-24 Published:1982-04-24

Abstract: In the present investigation we have written in Beida 6912 Language a general program for Ab Initio SCF MOcalculations of organic molecules similar to but simpler than Gaussian70. We have also proposed a new minimum atomic orbital basis set for Cand Hatoms, and with the help of this set the total energy of methane molecule can be calculated to be E = -40.1662 hartree superior to those obtained using STO-6G (E = -40.1011) and 4-31G (E = -40.1395). In order to improve the total energy we have put a floating GTOon each C-Hbond and obtained E=-40.1930, quite near the estimated Hartree-Fook Limit E = -40,22 hartree.

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