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RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS
被引:474
作者
:
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
KOMORNICKI, A
机构
:
来源
:
CHEMICAL PHYSICS LETTERS
|
1971年
/ 10卷
/ 03期
关键词
:
D O I
:
10.1016/0009-2614(71)80294-4
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:303 / +
页数:1
相关论文
共 17 条
[1]
GROUND STATES OF SIGMA-BONDED MOLECULES .10.EXTENSION OF MINDO/2 METHOD TO COMPOUNDS CONTAINING NITROGEN AND/OR OXYGEN
[J].
BODOR, N
论文数:
0
引用数:
0
h-index:
0
BODOR, N
;
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
HARGET, A
论文数:
0
引用数:
0
h-index:
0
HARGET, A
;
HASELBACH, E
论文数:
0
引用数:
0
h-index:
0
HASELBACH, E
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(13)
:3854
-+
[2]
Davidon W. C., 1959, ANL5990 AEC RES DEV
[3]
GROUND STATES OF SIGMA-BONDED MOLECULES .9. MINDO-2 METHOD
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
HASELBAC.E
论文数:
0
引用数:
0
h-index:
0
HASELBAC.E
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(03)
:590
-+
[4]
A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION
[J].
FLETCHER, R
论文数:
0
引用数:
0
h-index:
0
FLETCHER, R
;
POWELL, MJD
论文数:
0
引用数:
0
h-index:
0
POWELL, MJD
.
COMPUTER JOURNAL,
1963,
6
(02)
:163
-&
[5]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
[J].
GERRATT, J
论文数:
0
引用数:
0
h-index:
0
GERRATT, J
;
MILLS, IM
论文数:
0
引用数:
0
h-index:
0
MILLS, IM
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
:1730
-&
[6]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
[J].
GERRATT, J
论文数:
0
引用数:
0
h-index:
0
GERRATT, J
;
MILLS, IM
论文数:
0
引用数:
0
h-index:
0
MILLS, IM
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
:1719
-&
[7]
APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .6. INDO CALCULATED EQUILIBRIUM GEOMETRIES
[J].
GORDON, MS
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
GORDON, MS
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(10)
:4643
-&
[8]
AN EXTENDED HUCKEL THEORY .I. HYDROCARBONS
[J].
HOFFMANN, R
论文数:
0
引用数:
0
h-index:
0
HOFFMANN, R
.
JOURNAL OF CHEMICAL PHYSICS,
1963,
39
(06)
:1397
-&
[9]
KING HF, TO BE PUBLISHED
[10]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
[J].
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
;
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
CURTISS, LA
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(24)
:6377
-+
←
1
2
→
共 17 条
[1]
GROUND STATES OF SIGMA-BONDED MOLECULES .10.EXTENSION OF MINDO/2 METHOD TO COMPOUNDS CONTAINING NITROGEN AND/OR OXYGEN
[J].
BODOR, N
论文数:
0
引用数:
0
h-index:
0
BODOR, N
;
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
HARGET, A
论文数:
0
引用数:
0
h-index:
0
HARGET, A
;
HASELBACH, E
论文数:
0
引用数:
0
h-index:
0
HASELBACH, E
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(13)
:3854
-+
[2]
Davidon W. C., 1959, ANL5990 AEC RES DEV
[3]
GROUND STATES OF SIGMA-BONDED MOLECULES .9. MINDO-2 METHOD
[J].
DEWAR, MJS
论文数:
0
引用数:
0
h-index:
0
DEWAR, MJS
;
HASELBAC.E
论文数:
0
引用数:
0
h-index:
0
HASELBAC.E
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1970,
92
(03)
:590
-+
[4]
A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION
[J].
FLETCHER, R
论文数:
0
引用数:
0
h-index:
0
FLETCHER, R
;
POWELL, MJD
论文数:
0
引用数:
0
h-index:
0
POWELL, MJD
.
COMPUTER JOURNAL,
1963,
6
(02)
:163
-&
[5]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
[J].
GERRATT, J
论文数:
0
引用数:
0
h-index:
0
GERRATT, J
;
MILLS, IM
论文数:
0
引用数:
0
h-index:
0
MILLS, IM
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
:1730
-&
[6]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
[J].
GERRATT, J
论文数:
0
引用数:
0
h-index:
0
GERRATT, J
;
MILLS, IM
论文数:
0
引用数:
0
h-index:
0
MILLS, IM
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
:1719
-&
[7]
APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .6. INDO CALCULATED EQUILIBRIUM GEOMETRIES
[J].
GORDON, MS
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
GORDON, MS
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(10)
:4643
-&
[8]
AN EXTENDED HUCKEL THEORY .I. HYDROCARBONS
[J].
HOFFMANN, R
论文数:
0
引用数:
0
h-index:
0
HOFFMANN, R
.
JOURNAL OF CHEMICAL PHYSICS,
1963,
39
(06)
:1397
-&
[9]
KING HF, TO BE PUBLISHED
[10]
MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
[J].
LATHAN, WA
论文数:
0
引用数:
0
h-index:
0
LATHAN, WA
;
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
CURTISS, LA
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1971,
93
(24)
:6377
-+
←
1
2
→