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CALCULATION OF POLARIZABILITY DERIVATIVES USING ANALYTIC GRADIENT METHODS
被引:275
作者
:
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
AMOS, RD
机构
:
来源
:
CHEMICAL PHYSICS LETTERS
|
1986年
/ 124卷
/ 04期
关键词
:
D O I
:
10.1016/0009-2614(86)85037-0
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:376 / 381
页数:6
相关论文
共 40 条
[1]
MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES
[J].
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
ALMLOF, J
;
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
TAYLOR, PR
.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1985,
27
(06)
:743
-768
[2]
DIPOLE-MOMENT DERIVATIVES OF H2O AND H2S
[J].
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
AMOS, RD
.
CHEMICAL PHYSICS LETTERS,
1984,
108
(02)
:185
-190
[3]
SCF DIPOLE-MOMENT DERIVATIVES, HARMONIC FREQUENCIES AND INFRARED INTENSITIES FOR C2H2 AND C2H4
[J].
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
AMOS, RD
.
CHEMICAL PHYSICS LETTERS,
1985,
114
(01)
:10
-14
[4]
CORRECTION
[J].
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
AMOS, RD
.
CHEMICAL PHYSICS LETTERS,
1985,
122
(1-2)
:180
-180
[5]
AMOS RD, UNPUB CHEM PHYS
[6]
AMOS RD, UNPUB
[7]
ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS
[J].
CAMP, RN
论文数:
0
引用数:
0
h-index:
0
CAMP, RN
;
KING, HF
论文数:
0
引用数:
0
h-index:
0
KING, HF
;
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
;
MULLALLY, D
论文数:
0
引用数:
0
h-index:
0
MULLALLY, D
.
JOURNAL OF CHEMICAL PHYSICS,
1983,
79
(02)
:1088
-1089
[8]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
[J].
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
;
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1971,
54
(02)
:724
-+
[9]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
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h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
:2823
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[10]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(02)
:716
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←
1
2
3
4
→
共 40 条
[1]
MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES
[J].
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
ALMLOF, J
;
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA
TAYLOR, PR
.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1985,
27
(06)
:743
-768
[2]
DIPOLE-MOMENT DERIVATIVES OF H2O AND H2S
[J].
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
AMOS, RD
.
CHEMICAL PHYSICS LETTERS,
1984,
108
(02)
:185
-190
[3]
SCF DIPOLE-MOMENT DERIVATIVES, HARMONIC FREQUENCIES AND INFRARED INTENSITIES FOR C2H2 AND C2H4
[J].
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
AMOS, RD
.
CHEMICAL PHYSICS LETTERS,
1985,
114
(01)
:10
-14
[4]
CORRECTION
[J].
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
AMOS, RD
.
CHEMICAL PHYSICS LETTERS,
1985,
122
(1-2)
:180
-180
[5]
AMOS RD, UNPUB CHEM PHYS
[6]
AMOS RD, UNPUB
[7]
ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS
[J].
CAMP, RN
论文数:
0
引用数:
0
h-index:
0
CAMP, RN
;
KING, HF
论文数:
0
引用数:
0
h-index:
0
KING, HF
;
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
;
MULLALLY, D
论文数:
0
引用数:
0
h-index:
0
MULLALLY, D
.
JOURNAL OF CHEMICAL PHYSICS,
1983,
79
(02)
:1088
-1089
[8]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
[J].
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
;
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1971,
54
(02)
:724
-+
[9]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
:2823
-+
[10]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1971,
55
(02)
:716
-+
←
1
2
3
4
→