APPROXIMATE CALCULATION OF THE CORRELATION ENERGY FOR THE CLOSED AND OPEN-SHELLS

被引：195

作者：

COLLE, R

SALVETTI, O

机构：

[1] Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R., Pisa, I-56100, Via Risorgimento

来源：

THEORETICA CHIMICA ACTA | 1979年 / 53卷 / 01期

关键词：

Correlation energy; Open shells;

D O I：

10.1007/BF00547606

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：

A formula is derived for the approximate calculation of the correlation energy of both open and closed shell systems. The formula integrates a functional of the one- and two-electron density matrices, obtained from a wavefunction built up by one or several Slater determinants. Some test calculations on the ground state of diatomic molecules at several internuclear distances and on many excited states of atoms and molecules show the goodness of this method. © 1979 Springer-Verlag.

引用

页码：55 / 63

页数：9

共 12 条

[1] A PHYSICAL INTERPRETATION OF CUSP CONDITIONS FOR MOLECULAR WAVE FUNCTIONS
BINGEL, WA
[J]. THEORETICA CHIMICA ACTA, 1967, 8 (01): : 54 - &
[2] CLEMENTI E, 1974, 5 C INT QUIM TEOR EX
[3] V-N VERTICAL TRANSITION OF PLANAR ETHYLENE
COLLE, R
MOSCARDO, F
RIANI, P
SALVETTI, O
[J]. THEORETICA CHIMICA ACTA, 1977, 44 (01): : 1 - 7
[4] CALCULATION OF SOME ELECTRONIC EXCITED-STATES OF FORMALDEHYDE - REMARKS ON PI-]PISTAR TRANSITION
COLLE, R
MONTAGNANI, R
RIANI, P
SALVETTI, O
[J]. THEORETICA CHIMICA ACTA, 1978, 49 (01): : 37 - 44
[5] APPROXIMATE CALCULATION OF CORRELATION ENERGY FOR CLOSED SHELLS
COLLE, R
SALVETTI, O
[J]. THEORETICA CHIMICA ACTA, 1975, 37 (04): : 329 - 334
[6] GOLEBIEW.A, 1973, INT J QUANTUM CHEM, V7, P623, DOI 10.1002/qua.560070315
[7] GOLEBIEWSKI A, 1973, INT J QUANTUM CHEM, V7, P1021, DOI 10.1002/qua.560070516
[8] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[9] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .2.
HUZINAGA, S
SAKAI, Y
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) : 1371 - &
[10] Potential-Energy Curves for the X (1)Sigma(+)(g), b(3)Sigma(+)(u), and C (1)Pi(u) States of the Hydrogen Molecule
Kolos, W.
Wolniewicz, L.
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (07) : 2429 - 2441

← 1 2 →