学术探索
学术期刊
新闻热点
数据分析
智能评审
立即登录
ON THE PERFORMANCE OF ATOMIC NATURAL ORBITAL BASIS-SETS - A FULL CONFIGURATION-INTERACTION STUDY
被引:6
作者
:
ILLAS, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BARCELONA,FAC QUIM,QUIM QUANT GRP,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN
ILLAS, F
RICART, JM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BARCELONA,FAC QUIM,QUIM QUANT GRP,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN
RICART, JM
RUBIO, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BARCELONA,FAC QUIM,QUIM QUANT GRP,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN
RUBIO, J
BAGUS, PS
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BARCELONA,FAC QUIM,QUIM QUANT GRP,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN
BAGUS, PS
机构
:
[1]
UNIV BARCELONA,FAC QUIM,QUIM QUANT GRP,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN
[2]
UNIV BARCELONA,FAC QUIM TARRAGONA,DEPT QUIM,E-43005 TARRAGONA,SPAIN
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1990年
/ 93卷
/ 07期
关键词
:
D O I
:
10.1063/1.458635
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
:
The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets. © 1990 American Institute of Physics.
引用
收藏
页码:4982 / 4985
页数:4
相关论文
共 13 条
[1]
THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
TAYLOR, PR
[J].
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE,
1981,
78
(04)
: 315
-
324
[2]
GAUSSIAN-BASIS SETS FOR HIGH-QUALITY ABINITIO CALCULATIONS
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ELORET INST,SUNNYVALE,CA 94087
ALMLOF, J
HELGAKER, T
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ELORET INST,SUNNYVALE,CA 94087
HELGAKER, T
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ELORET INST,SUNNYVALE,CA 94087
TAYLOR, PR
[J].
JOURNAL OF PHYSICAL CHEMISTRY,
1988,
92
(11)
: 3029
-
3033
[3]
GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .2. ATOMIC NATURAL ORBITALS AND THE CALCULATION OF ATOMIC AND MOLECULAR-PROPERTIES
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ALMLOF, J
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
TAYLOR, PR
[J].
JOURNAL OF CHEMICAL PHYSICS,
1990,
92
(01)
: 551
-
560
[4]
GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1989,
90
(02)
: 1007
-
1023
[5]
DUNNING TH, 1977, METHODS MOL ELECTRON
[6]
DUPUIS M, QCPE338 U IND PROGR
[7]
Huber K. P., 1979, MOL SPECTRA MOL STRU
[8]
THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR ABINITIO RESULTS .1. THE GROUND-STATE OF F2
JANKOWSKI, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
JANKOWSKI, K
BECHERER, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
BECHERER, R
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
SCHARF, P
SCHIFFER, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
SCHIFFER, H
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
AHLRICHS, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(03)
: 1413
-
1419
[9]
A DETERMINANT BASED FULL CONFIGURATION-INTERACTION PROGRAM
KNOWLES, PJ
论文数:
0
引用数:
0
h-index:
0
KNOWLES, PJ
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1989,
54
(01)
: 75
-
83
[10]
SIEGBAHN PEM, 1970, THEOR CHIM ACTA, V17, P208
←
1
2
→
共 13 条
[1]
THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
TAYLOR, PR
[J].
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE,
1981,
78
(04)
: 315
-
324
[2]
GAUSSIAN-BASIS SETS FOR HIGH-QUALITY ABINITIO CALCULATIONS
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ELORET INST,SUNNYVALE,CA 94087
ALMLOF, J
HELGAKER, T
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ELORET INST,SUNNYVALE,CA 94087
HELGAKER, T
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ELORET INST,SUNNYVALE,CA 94087
TAYLOR, PR
[J].
JOURNAL OF PHYSICAL CHEMISTRY,
1988,
92
(11)
: 3029
-
3033
[3]
GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .2. ATOMIC NATURAL ORBITALS AND THE CALCULATION OF ATOMIC AND MOLECULAR-PROPERTIES
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
ALMLOF, J
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
ELORET INST,SUNNYVALE,CA 94087
TAYLOR, PR
[J].
JOURNAL OF CHEMICAL PHYSICS,
1990,
92
(01)
: 551
-
560
[4]
GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1989,
90
(02)
: 1007
-
1023
[5]
DUNNING TH, 1977, METHODS MOL ELECTRON
[6]
DUPUIS M, QCPE338 U IND PROGR
[7]
Huber K. P., 1979, MOL SPECTRA MOL STRU
[8]
THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR ABINITIO RESULTS .1. THE GROUND-STATE OF F2
JANKOWSKI, K
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
JANKOWSKI, K
BECHERER, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
BECHERER, R
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
SCHARF, P
SCHIFFER, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
SCHIFFER, H
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
AHLRICHS, R
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(03)
: 1413
-
1419
[9]
A DETERMINANT BASED FULL CONFIGURATION-INTERACTION PROGRAM
KNOWLES, PJ
论文数:
0
引用数:
0
h-index:
0
KNOWLES, PJ
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1989,
54
(01)
: 75
-
83
[10]
SIEGBAHN PEM, 1970, THEOR CHIM ACTA, V17, P208
←
1
2
→