学术探索
学术期刊
新闻热点
数据分析
智能评审
立即登录
ANALYTICAL GRADIENT OF THE LINEAR COMBINATION OF GAUSSIAN-TYPE ORBITALS LOCAL SPIN-DENSITY ENERGY
被引:167
作者
:
FOURNIER, R
论文数:
0
引用数:
0
h-index:
0
FOURNIER, R
ANDZELM, J
论文数:
0
引用数:
0
h-index:
0
ANDZELM, J
SALAHUB, DR
论文数:
0
引用数:
0
h-index:
0
SALAHUB, DR
机构
:
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1989年
/ 90卷
/ 11期
关键词
:
D O I
:
10.1063/1.456354
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:6371 / 6377
页数:7
相关论文
共 75 条
[11]
TRANSLATION ROTATION INVARIANCE FOR N-PARTICLE SYSTEMS - INTERNAL COORDINATES AND SEARCH FOR STATIONARY-POINTS IN REDUCED SPACES - REPLY
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
JENSEN, JO
论文数:
0
引用数:
0
h-index:
0
JENSEN, JO
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
JOURNAL OF CHEMICAL PHYSICS,
1986,
84
(06)
:3581
-3581
[12]
TRANSLATIONAL AND ROTATIONAL SYMMETRIES IN INTEGRAL DERIVATIVES
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
JENSEN, JO
论文数:
0
引用数:
0
h-index:
0
JENSEN, JO
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(10)
:4566
-4576
[13]
SIMULTANEOUS RELAXATION OF NUCLEAR GEOMETRIES AND ELECTRIC CHARGE-DENSITIES IN ELECTRONIC-STRUCTURE THEORIES
[J].
BENDT, P
论文数:
0
引用数:
0
h-index:
0
机构:
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
BENDT, P
;
ZUNGER, A
论文数:
0
引用数:
0
h-index:
0
机构:
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
ZUNGER, A
.
PHYSICAL REVIEW LETTERS,
1983,
50
(21)
:1684
-1688
[14]
A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) METHOD
[J].
BESLER, BH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
BESLER, BH
;
SCUSERIA, GE
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCUSERIA, GE
;
SCHEINER, AC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCHEINER, AC
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1988,
89
(01)
:360
-366
[15]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
;
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
;
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
;
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
;
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4652
-4653
[16]
CARRINGTON LM, 1980, J CHEM PHYS, V80, P4347
[17]
THEORETICAL-STUDY OF STRUCTURES AND ENERGIES OF ACETYLENE, ETHYLENE, AND VINYL RADICAL AND CATION
[J].
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CURTISS, LA
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1988,
88
(12)
:7405
-7409
[18]
SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY
[J].
DUNLAP, BI
论文数:
0
引用数:
0
h-index:
0
机构:
NATL SCI FDN,DIV MAT RES,WASHINGTON,DC 20550
DUNLAP, BI
;
CONNOLLY, JWD
论文数:
0
引用数:
0
h-index:
0
机构:
NATL SCI FDN,DIV MAT RES,WASHINGTON,DC 20550
CONNOLLY, JWD
;
SABIN, JR
论文数:
0
引用数:
0
h-index:
0
机构:
NATL SCI FDN,DIV MAT RES,WASHINGTON,DC 20550
SABIN, JR
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(08)
:3396
-3402
[19]
GEOMETRY OPTIMIZATION USING LOCAL DENSITY FUNCTIONAL METHODS
[J].
DUNLAP, BI
论文数:
0
引用数:
0
h-index:
0
DUNLAP, BI
.
JOURNAL OF PHYSICAL CHEMISTRY,
1986,
90
(22)
:5524
-5529
[20]
ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
:5758
-5765
←
1
2
3
4
5
6
7
8
→
共 75 条
[11]
TRANSLATION ROTATION INVARIANCE FOR N-PARTICLE SYSTEMS - INTERNAL COORDINATES AND SEARCH FOR STATIONARY-POINTS IN REDUCED SPACES - REPLY
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
JENSEN, JO
论文数:
0
引用数:
0
h-index:
0
JENSEN, JO
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
JOURNAL OF CHEMICAL PHYSICS,
1986,
84
(06)
:3581
-3581
[12]
TRANSLATIONAL AND ROTATIONAL SYMMETRIES IN INTEGRAL DERIVATIVES
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
JENSEN, JO
论文数:
0
引用数:
0
h-index:
0
JENSEN, JO
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(10)
:4566
-4576
[13]
SIMULTANEOUS RELAXATION OF NUCLEAR GEOMETRIES AND ELECTRIC CHARGE-DENSITIES IN ELECTRONIC-STRUCTURE THEORIES
[J].
BENDT, P
论文数:
0
引用数:
0
h-index:
0
机构:
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
BENDT, P
;
ZUNGER, A
论文数:
0
引用数:
0
h-index:
0
机构:
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
SOLAR ENERGY RES INST, GOLDEN, CO 80401 USA
ZUNGER, A
.
PHYSICAL REVIEW LETTERS,
1983,
50
(21)
:1684
-1688
[14]
A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) METHOD
[J].
BESLER, BH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
BESLER, BH
;
SCUSERIA, GE
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCUSERIA, GE
;
SCHEINER, AC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCHEINER, AC
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1988,
89
(01)
:360
-366
[15]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
;
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
;
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
;
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
;
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
;
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4652
-4653
[16]
CARRINGTON LM, 1980, J CHEM PHYS, V80, P4347
[17]
THEORETICAL-STUDY OF STRUCTURES AND ENERGIES OF ACETYLENE, ETHYLENE, AND VINYL RADICAL AND CATION
[J].
CURTISS, LA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CURTISS, LA
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1988,
88
(12)
:7405
-7409
[18]
SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY
[J].
DUNLAP, BI
论文数:
0
引用数:
0
h-index:
0
机构:
NATL SCI FDN,DIV MAT RES,WASHINGTON,DC 20550
DUNLAP, BI
;
CONNOLLY, JWD
论文数:
0
引用数:
0
h-index:
0
机构:
NATL SCI FDN,DIV MAT RES,WASHINGTON,DC 20550
CONNOLLY, JWD
;
SABIN, JR
论文数:
0
引用数:
0
h-index:
0
机构:
NATL SCI FDN,DIV MAT RES,WASHINGTON,DC 20550
SABIN, JR
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(08)
:3396
-3402
[19]
GEOMETRY OPTIMIZATION USING LOCAL DENSITY FUNCTIONAL METHODS
[J].
DUNLAP, BI
论文数:
0
引用数:
0
h-index:
0
DUNLAP, BI
.
JOURNAL OF PHYSICAL CHEMISTRY,
1986,
90
(22)
:5524
-5529
[20]
ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
:5758
-5765
←
1
2
3
4
5
6
7
8
→