DEVELOPMENT OF A SIZE-CONSISTENT ENERGY FUNCTIONAL FOR OPEN-SHELL STATES

被引:33
作者
PAL, S [1 ]
PRASAD, MD [1 ]
MUKHERJEE, D [1 ]
机构
[1] INDIAN ASSOC CULTIVAT SCI, DEPT PHYS CHEM, THEORY GRP, CALCUTTA 700032, W BENGAL, INDIA
来源
THEORETICA CHIMICA ACTA | 1984年 / 66卷 / 05期
关键词
D O I
10.1007/BF00554787
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:311 / 332
页数:22
相关论文
共 55 条
[41]   ON CERTAIN CORRESPONDENCES AMONG VARIOUS COUPLED-CLUSTER THEORIES FOR CLOSED-SHELL SYSTEMS [J].
PAL, S ;
PRASAD, MD ;
MUKHERJEE, D .
PRAMANA, 1982, 18 (03) :261-270
[42]   USE OF A SIZE-CONSISTENT ENERGY FUNCTIONAL IN MANY-ELECTRON THEORY FOR CLOSED SHELLS [J].
PAL, S ;
PRASAD, MD ;
MUKHERJEE, D .
THEORETICA CHIMICA ACTA, 1983, 62 (06) :523-536
[43]   CORRELATION PROBLEMS IN ATOMIC AND MOLECULAR SYSTEMS .6. COUPLED-CLUSTER APPROACH TO OPEN-SHELL SYSTEMS [J].
PALDUS, J ;
CIZEK, J ;
SAUTE, M ;
LAFORGUE, A .
PHYSICAL REVIEW A, 1978, 17 (03) :805-815
[44]   ELECTRON CORRELATION THEORIES AND THEIR APPLICATION TO STUDY OF SIMPLE REACTION POTENTIAL SURFACES [J].
POPLE, JA ;
KRISHNAN, R ;
SCHLEGEL, HB ;
BINKLEY, JS .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :545-560
[45]  
POPLE JA, 1976, INT J QUANTUM CHEM, P1
[46]  
PRIMAS H, 1961, HELV PHYS ACTA, V34, P331
[47]  
PRIMAS H, 1965, MODERN QUANTUM CHEMI, V2, P45
[48]   DIRECT CALCULATION OF ENERGY DIFFERENCES BY A COMMON UNITARY TRANSFORMATION OF 2 MODEL STATES, WITH APPLICATION TO IONIZATION-POTENTIALS [J].
REITZ, H ;
KUTZELNIGG, W .
CHEMICAL PHYSICS LETTERS, 1979, 66 (01) :111-115
[49]  
SANDARS PHG, 1969, ADV CHEM PHYS, V14, P365
[50]   MANY-ELECTRON THEORY OF NONCLOSED-SHELL ATOMS AND MOLECULES .2. VARIATIONAL THEORY [J].
SILVERSTONE, HJ ;
SINANOGLU, O .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) :3608-+