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发信人: zjliu (秋天的萝卜), 信区: Science
标 题: MOLPRO2002.03使用入门(2)
发信站: 哈工大紫丁香 (Fri May 2 13:08:02 2003) , 转信
一. 参考文献
所有使用本程序结果的出版物必须包含以下引用:
MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. K
no
wles, R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J.
O.
Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P. J. Knowles, T. Koro
na
, R. Lindh,
A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass,
P
. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, U. Schumann, H. Stoll, A. J. Sto
ne
, R. Tarroni, T. Thorsteinsson, and H.-J. Werner.
依照使用程序的不同,还应当引用下面的参考文献:
积分求解(SEWARD)
R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991).
积分直接执行
M. Schütz, R. Lindh, and H.-J. Werner, Mol. Phys. 96, 719 (1999).
MCSCF/CASSCF
H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985);
P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
此外,参见:
H.-J. Werner and W. Meyer, J. Chem. Phys. 73, 2342 (1980);
H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5794 (1981);
H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).
内部收缩MRCI
H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988);
P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
此外,参见:
H.-J. Werner and E.A. Reinsch, J. Chem. Phys. 76, 3144 (1982);
H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).
用内部收缩MRCI计算激发态
P. J. Knowles and H.-J. Werner, Theor. Chim. Acta 84, 95 (1992).
内部收缩MR-ACPF,QDVPT,等
H.-J. Werner and P. J. Knowles, Theor. Chim Acta 78, 175 (1990).
非收缩MR-ACPF,QDVPT,MR-ACQQ的原始文献:
R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988);
R. J. Cave and E. R. Davidson, J. Chem. Phys. 89, 6798 (1988);
P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993).
多参考微扰理论(CASPT2/CASPT3)
H.-J. Werner, Mol. Phys. 89, 645 (1996);
P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000).
解析能量梯度和几何优化
梯度积分求解(ALASKA):R. Lindh, Theor. Chim. Acta 85, 423 (1993);
MCSCF梯度:T. Busch, A. Degli Esposti, and H.-J. Werner, J. Chem. Phys. 94, 67
08
(1991);
MP2和LMP2梯度:A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, J. Chem. P
hy
s. 108, 5185 (1998);
QCISD和LQCISD梯度:G. Rauhut and H.-J. Werner, Phys. Chem. Chem. Phys. 3, 4853
(
2001); 几何优化:F. Eckert, P. Pulay and H.-J. Werner, J. Comp. Chemistry 18,
14
73 (1997);
反应路径跟踪:F. Eckert and H.-J. Werner, Theor. Chem. Acc. 100, 21, 1998.
谐振频率
G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, and H.-J. Werner, Spectrochim
ic
a Acta 55, 651 (1999).
M?ller-Plesset微扰理论(MP2, MP3, MP4)
直到四级[MP4(SDTQ)]的闭壳层M?ller-Plesset微扰理论是耦合簇代码的一部分。参见CCS
D
。
开壳层M?ller-Plesset微扰理论(RMP2)
R. D. Amos, J. S. Andrews, N. C. Handy, and P. J. Knowles, Chem. Phys. Lett. 1
85
, 256 (1991).
耦合簇处理(QCI, CCSD, BCCD)
C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992),及其
引用的文献。计算微扰三级修正的程序来自M. J. O. Deegan and P. J. Knowles, Chem.
P
hys. Lett. 227, 321 (1994).
开壳层耦合簇(RCCSD, UCCSD)
P. J. Knowles, C. Hampel and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); Err
at
um: J. Chem. Phys. 112, 3106 (2000).
局域MP2 (LMP2)
G. Hetzer, P. Pulay, and H.-J. Werner, Chem. Phys. Lett. 290, 143 (1998);
M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999);
G. Hetzer, M. Schütz, H. Stoll, and H.-J. Werner, J. Chem. Phys. 113, 9443 (2
00
0).
局域MP4(SDTQ), CCSD(T), QCISD(T))
C. Hampel and H.-J. Werner, J. Chem. Phys. 104 6286 (1996);
M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001);
M. Schütz and H.-J. Werner, Chem. Phys. Lett. 318, 370 (2000);
M. Schütz, J. Chem. Phys. 113, 9986 (2000).
完全CI (FCI)
P. J. Knowles and N. C. Handy, Chem. Phys. Letters 111, 315 (1984);
P. J. Knowles and N. C. Handy, Comp. Phys. Commun. 54, 75 (1989).
分布式多极分析(DMA)
A. J. Stone, Chem. Phys. Letters 83, 233 (1981).
价键
D. L. Cooper, T. Thorsteinsson, and J. Gerratt, Int. J. Quant. Chem. 65, 439 (
19
97);
D. L. Cooper, T. Thorsteinsson, and J. Gerratt, Adv. Quant. Chem. 32, 51-67 (1
99
8).
此外,参见:''An overview of the CASVB approach to modern valence bond calcula
ti
ons'', T. Thorsteinsson and D. L. Cooper, in Quantum Systems in Chemistry and
Ph
ysics. Volume 1: Basic problems and models systems, eds. A. Hernández-Laguna,
J
. Maruani,
R. McWeeny, and S. Wilson (Kluwer, Dordrecht, 2000); pp 303-26.
自旋-轨道耦合
A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. P
hy
s., 98, 1823 (2000).
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