首页
学术期刊
论文检测
AIGC检测
热点
更多
数据
IMPROVED SCF CONVERGENCE ACCELERATION
被引:1096
作者
:
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
机构
:
来源
:
JOURNAL OF COMPUTATIONAL CHEMISTRY
|
1982年
/ 3卷
/ 04期
关键词
:
D O I
:
10.1002/jcc.540030413
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:556 / 560
页数:5
相关论文
共 14 条
[1]
A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS
[J].
BACSKAY, GB
论文数:
0
引用数:
0
h-index:
0
BACSKAY, GB
.
CHEMICAL PHYSICS,
1981,
61
(03)
:385
-404
[2]
SOME REMARKS ABOUT A GENERALIZED SCF COUPLING OPERATOR OPEN-SHELL THEORY
[J].
CARBO, R
论文数:
0
引用数:
0
h-index:
0
机构:
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
CARBO, R
;
GALLIFA, R
论文数:
0
引用数:
0
h-index:
0
机构:
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
GALLIFA, R
;
RIERA, JM
论文数:
0
引用数:
0
h-index:
0
机构:
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
RIERA, JM
.
CHEMICAL PHYSICS LETTERS,
1975,
30
(01)
:43
-48
[3]
SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
DAVIDSON, ER
.
CHEMICAL PHYSICS LETTERS,
1973,
21
(03)
:565
-567
[4]
METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS
[J].
GUEST, MF
论文数:
0
引用数:
0
h-index:
0
机构:
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
GUEST, MF
;
SAUNDERS, VR
论文数:
0
引用数:
0
h-index:
0
机构:
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
SAUNDERS, VR
.
MOLECULAR PHYSICS,
1974,
28
(03)
:819
-828
[5]
COUPLING OPERATOR METHOD
[J].
HIRAO, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,FAC ENGN,DEPT HYDROCARBON CHEM,KYOTO,JAPAN
KYOTO UNIV,FAC ENGN,DEPT HYDROCARBON CHEM,KYOTO,JAPAN
HIRAO, K
.
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(08)
:3215
-3222
[6]
EFFICIENT ABINITIO METHOD FOR COMPUTING INFRARED AND RAMAN INTENSITIES - APPLICATION TO ETHYLENE
[J].
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KOMORNICKI, A
;
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
MCIVER, JW
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
70
(04)
:2014
-2016
[7]
MCWEENY R, 1969, METHODS MOL QUANTUM, P129
[8]
EXTRAPOLATION IN ITERATIVE SEQUENCES
[J].
NEILSEN, WB
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KANSAS, DEPT CHEM, LAWRENCE, KS 66044 USA
UNIV KANSAS, DEPT CHEM, LAWRENCE, KS 66044 USA
NEILSEN, WB
.
CHEMICAL PHYSICS LETTERS,
1973,
18
(02)
:225
-230
[9]
CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION
[J].
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
.
CHEMICAL PHYSICS LETTERS,
1980,
73
(02)
:393
-398
[10]
AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
[J].
PULAY, P
论文数:
0
引用数:
0
h-index:
0
机构:
Hungarian Academy of Sciences, Research Group for Inorganic Chemistry, Budapest
PULAY, P
.
MOLECULAR PHYSICS,
1969,
17
(02)
:197
-&
←
1
2
→
共 14 条
[1]
A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS
[J].
BACSKAY, GB
论文数:
0
引用数:
0
h-index:
0
BACSKAY, GB
.
CHEMICAL PHYSICS,
1981,
61
(03)
:385
-404
[2]
SOME REMARKS ABOUT A GENERALIZED SCF COUPLING OPERATOR OPEN-SHELL THEORY
[J].
CARBO, R
论文数:
0
引用数:
0
h-index:
0
机构:
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
CARBO, R
;
GALLIFA, R
论文数:
0
引用数:
0
h-index:
0
机构:
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
GALLIFA, R
;
RIERA, JM
论文数:
0
引用数:
0
h-index:
0
机构:
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
INST QUIM SARRIA,DEPT QUIM ORG,SECCION QUIM CUANTICA,BARCELONA 17,SPAIN
RIERA, JM
.
CHEMICAL PHYSICS LETTERS,
1975,
30
(01)
:43
-48
[3]
SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
DAVIDSON, ER
.
CHEMICAL PHYSICS LETTERS,
1973,
21
(03)
:565
-567
[4]
METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS
[J].
GUEST, MF
论文数:
0
引用数:
0
h-index:
0
机构:
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
GUEST, MF
;
SAUNDERS, VR
论文数:
0
引用数:
0
h-index:
0
机构:
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
ATLAS COMP LAB,DIDCOT OX11 0QY,ENGLAND
SAUNDERS, VR
.
MOLECULAR PHYSICS,
1974,
28
(03)
:819
-828
[5]
COUPLING OPERATOR METHOD
[J].
HIRAO, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,FAC ENGN,DEPT HYDROCARBON CHEM,KYOTO,JAPAN
KYOTO UNIV,FAC ENGN,DEPT HYDROCARBON CHEM,KYOTO,JAPAN
HIRAO, K
.
JOURNAL OF CHEMICAL PHYSICS,
1974,
60
(08)
:3215
-3222
[6]
EFFICIENT ABINITIO METHOD FOR COMPUTING INFRARED AND RAMAN INTENSITIES - APPLICATION TO ETHYLENE
[J].
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KOMORNICKI, A
;
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
MCIVER, JW
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
70
(04)
:2014
-2016
[7]
MCWEENY R, 1969, METHODS MOL QUANTUM, P129
[8]
EXTRAPOLATION IN ITERATIVE SEQUENCES
[J].
NEILSEN, WB
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KANSAS, DEPT CHEM, LAWRENCE, KS 66044 USA
UNIV KANSAS, DEPT CHEM, LAWRENCE, KS 66044 USA
NEILSEN, WB
.
CHEMICAL PHYSICS LETTERS,
1973,
18
(02)
:225
-230
[9]
CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION
[J].
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
.
CHEMICAL PHYSICS LETTERS,
1980,
73
(02)
:393
-398
[10]
AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
[J].
PULAY, P
论文数:
0
引用数:
0
h-index:
0
机构:
Hungarian Academy of Sciences, Research Group for Inorganic Chemistry, Budapest
PULAY, P
.
MOLECULAR PHYSICS,
1969,
17
(02)
:197
-&
←
1
2
→