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
  • [1] MCSCF CALCULATIONS OF NITROGEN NMR SHIELDING CONSTANTS USING LONDON ATOMIC ORBITALS
    JASZUNSKI, M
    HELGAKER, T
    RUUD, K
    BAK, KL
    JORGENSEN, P
    CHEMICAL PHYSICS LETTERS, 1994, 220 (3-5) : 154 - 160
  • [2] VALENCE-BOND CALCULATIONS WITH POLARIZED ATOMIC ORBITALS
    CHAMBAUD, G
    GERARDAIN, M
    KASSAB, E
    LEVY, B
    PERNOT, P
    CHEMICAL PHYSICS, 1984, 90 (03) : 271 - 289
  • [3] On the choice of active space orbitals in MCSCF calculations
    Rogers, DM
    Wells, C
    Joseph, M
    Boddington, VJ
    McDouall, JJW
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, 434 : 239 - 245
  • [4] Extracting polarized atomic orbitals from molecular orbital calculations
    Lee, MS
    Head-Gordon, M
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 76 (02) : 169 - 184
  • [5] Polarized atomic orbitals for self-consistent field electronic structure calculations
    Lee, MS
    HeadGordon, M
    JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (21): : 9085 - 9095
  • [6] Direct determination of polarized atomic orbitals in self-consistent field calculations.
    Lee, MS
    HeadGordon, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 55 - PHYS
  • [7] Polarized atomic orbitals for linear scaling methods
    Berghold, G
    Parrinello, M
    Hutter, J
    JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (05): : 1800 - 1810
  • [8] Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
    Lehtola, Susi
    Visscher, Lucas
    Engel, Eberhard
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (14):
  • [9] Improved initial guess for minimum energy path calculations
    Smidstrup, Soren
    Pedersen, Andreas
    Stokbro, Kurt
    Jonsson, Hannes
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (21):
  • [10] The effect of the initial guess generator on molecular mechanics calculations
    Pascua, OG
    Ahumada, O
    Laso, M
    Müller, M
    MOLECULAR SIMULATION, 2003, 29 (03) : 187 - 199
12345