THE USE OF POLARIZED ATOMIC ORBITALS IN THE INITIAL GUESS IN MCSCF CALCULATIONS

被引：0
|
作者：
DEMERAS, AMJS
ZARAGOZA, FT
GIL, IN
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1990年 / 67卷 / 1-2期
关键词：
D O I：
暂无
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：1 / 6
页数：6
相关论文
共 50 条
  • [31] Use of Wannier-type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal
    Evarestov, RA
    Smirnov, VP
    Tupitsyn, II
    Usvyat, DE
    PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 2004, 241 (10): : R35 - R37
  • [32] USE OF UHF ORBITALS IN IONIZATION-ENERGY CALCULATIONS
    BISKUPIC, S
    THEORETICA CHIMICA ACTA, 1979, 54 (01): : 15 - 21
  • [33] USE OF GAUSSIAN ORBITALS FOR ATOMS-IN-MOLECULE CALCULATIONS
    KRAUSS, M
    JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (02): : 692 - &
  • [34] USE OF DISTORTED ATOMIC ORBITALS IN MOLECULAR WAVE FUNCTIONS
    MILLER, RL
    LYKOS, PG
    JOURNAL OF CHEMICAL PHYSICS, 1961, 35 (03): : 1147 - &
  • [35] Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations
    Zicovich-Wilson, C. M.
    Ho, M.
    Navarrete-Lopez, A. M.
    Casassa, S.
    THEORETICAL CHEMISTRY ACCOUNTS, 2016, 135 (08)
  • [36] CONTRACTION OF EXTRAVALENT (VIRTUAL) ATOMIC ORBITALS IN SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS - PHYS
    CUSACHS, LC
    MCCURDY, CW
    MILLER, DJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1970, (FEB): : 22 - &
  • [37] Correction to: On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations
    E. Sahin
    T. Ozdogan
    M. Orbay
    Journal of Mathematical Chemistry, 2018, 56 : 315 - 315
  • [38] Atomic densities, polarizabilities, and natural orbitals derived from generalized Sturmian calculations
    Avery, J
    Avery, J
    Aquilanti, V
    Caligiana, A
    ADVANCES IN QUANTUM CHEMISTRY, VOL 47: A TRIBUTE VOLUME IN HONOR OF PROFESSOR OSVALDO GOSCINSKI, 2004, 47 : 157 - 176
  • [39] Systematically convergent method for accurate total energy calculations with localized atomic orbitals
    Azadi, S.
    Cavazzoni, C.
    Sorella, S.
    PHYSICAL REVIEW B, 2010, 82 (12)
  • [40] VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS
    HELGAKER, T
    RUUD, K
    BAK, KL
    JORGENSEN, P
    OLSEN, J
    FARADAY DISCUSSIONS, 1994, 99 : 165 - 180
12345