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ANALYTIC COMPUTATION OF ENERGY DERIVATIVES - RELATIONSHIPS AMONG PARTIAL DERIVATIVES OF A VARIATIONALLY DETERMINED FUNCTION
被引:82
作者
:
KING, HF
论文数:
0
引用数:
0
h-index:
0
机构:
POLYATOM RES INST,MT VIEW,CA 94043
POLYATOM RES INST,MT VIEW,CA 94043
KING, HF
[
1
]
KOMORNICKI, A
论文数:
0
引用数:
0
h-index:
0
机构:
POLYATOM RES INST,MT VIEW,CA 94043
POLYATOM RES INST,MT VIEW,CA 94043
KOMORNICKI, A
[
1
]
机构
:
[1]
POLYATOM RES INST,MT VIEW,CA 94043
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1986年
/ 84卷
/ 10期
关键词
:
D O I
:
10.1063/1.449924
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:5645 / 5650
页数:6
相关论文
共 27 条
[1]
MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES
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
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1985,
27
(06)
: 743
-
768
[2]
LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
SAXE, P
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
PHYSICA SCRIPTA,
1980,
21
(3-4)
: 312
-
322
[3]
CAMP RN, 1983, J CHEM PHYS, V79, P1089
[4]
DERIVATIVE HARTREE-FOCK THEORY TO ALL ORDERS
DYKSTRA, CE
论文数:
0
引用数:
0
h-index:
0
DYKSTRA, CE
JASIEN, PG
论文数:
0
引用数:
0
h-index:
0
JASIEN, PG
[J].
CHEMICAL PHYSICS LETTERS,
1984,
109
(04)
: 388
-
393
[5]
CONSTITUENT ANALYSIS OF POTENTIAL GRADIENT ALONG A REACTION COORDINATE - METHOD AND AN APPLICATION TO CH4 + T REACTION
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUKUI, K
KATO, S
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KATO, S
FUJIMOTO, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUJIMOTO, H
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1975,
97
(01)
: 1
-
7
[6]
ANALYTIC 3RD DERIVATIVES FOR SELF-CONSISTENT-FIELD WAVE-FUNCTIONS
GAW, JF
论文数:
0
引用数:
0
h-index:
0
GAW, JF
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
YAMAGUCHI, Y
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(12)
: 6395
-
6396
[7]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
: 1730
-
&
[8]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
: 1719
-
&
[9]
ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(11)
: 5031
-
5033
[10]
HIRSCHFELDER JO, 1964, ADV QUANTUM CHEM
←
1
2
3
→
共 27 条
[1]
MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES
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
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1985,
27
(06)
: 743
-
768
[2]
LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
SAXE, P
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
PHYSICA SCRIPTA,
1980,
21
(3-4)
: 312
-
322
[3]
CAMP RN, 1983, J CHEM PHYS, V79, P1089
[4]
DERIVATIVE HARTREE-FOCK THEORY TO ALL ORDERS
DYKSTRA, CE
论文数:
0
引用数:
0
h-index:
0
DYKSTRA, CE
JASIEN, PG
论文数:
0
引用数:
0
h-index:
0
JASIEN, PG
[J].
CHEMICAL PHYSICS LETTERS,
1984,
109
(04)
: 388
-
393
[5]
CONSTITUENT ANALYSIS OF POTENTIAL GRADIENT ALONG A REACTION COORDINATE - METHOD AND AN APPLICATION TO CH4 + T REACTION
FUKUI, K
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUKUI, K
KATO, S
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KATO, S
FUJIMOTO, H
论文数:
0
引用数:
0
h-index:
0
机构:
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
KYOTO UNIV,DEPT HYDROCARBON CHEM,SAKYO,KYOTO,JAPAN
FUJIMOTO, H
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1975,
97
(01)
: 1
-
7
[6]
ANALYTIC 3RD DERIVATIVES FOR SELF-CONSISTENT-FIELD WAVE-FUNCTIONS
GAW, JF
论文数:
0
引用数:
0
h-index:
0
GAW, JF
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
YAMAGUCHI, Y
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(12)
: 6395
-
6396
[7]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
: 1730
-
&
[8]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
: 1719
-
&
[9]
ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(11)
: 5031
-
5033
[10]
HIRSCHFELDER JO, 1964, ADV QUANTUM CHEM
←
1
2
3
→