MOLECULAR MC SCF CALCULATIONS BY DIRECT MINIMIZATION - CALCULATIONS ON H2CO USING SINGLE EXCITATION MC SCF METHOD IN A FULL AND A PSEUDOPOTENTIAL VERSION

被引：3

作者：

FANTUCCI, P

POLEZZO, S

机构：

[1] UNIV MILAN,CTR CNR,IST CHIM GEN,I-20133 MILAN,ITALY

[2] CNR,CTR RELAZIONI STRUTTURA & REATTIVITA CHIM,I-20133 MILAN,ITALY

来源：

THEORETICA CHIMICA ACTA | 1977年 / 44卷 / 04期

关键词：

D O I：

10.1007/BF00547834

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

页码：421 / 424

页数：4

共 7 条

CHUTJIAN, A .

FANTUCCI, P ;

POLEZZO, S ;

STABILINI, MP .

THEORETICA CHIMICA ACTA, 1976, 41 (04) :311-319

[3]

GOUYET JF, 1975, J CHEM PHYS, V64, P946

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KLEINER, M ;

MCWEENY, R .

Levy, B. .

[6] ULTRAVIOLET-SPECTRA AND EXCITED-STATES OF FORMALDEHYDE [J].

MOULE, DC ;

WALSH, AD .

[7] REMOVAL OF CORE ORBITALS IN VALENCE ORBITAL ONLY CALCULATIONS [J].

ZERNER, MC .