Multireference coupled cluster based analytic response approach for evaluating molecular properties: Some pilot results

被引：0

作者：

Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India ^{[1
]}

机构：

来源：

J Chem Phys | / 5卷 / 2316-2322期

关键词：

D O I：

暂无

中图分类号：

学科分类号：

摘要：

引用

共 43 条

[31] Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method
Ajitha, D
Pal, S
CHEMICAL PHYSICS LETTERS, 1999, 309 (5-6) : 457 - 462
[32] COUPLED-CLUSTER BASED LINEAR-RESPONSE APPROACH TO PROPERTY CALCULATIONS - DYNAMIC POLARIZABILITY AND ITS STATIC LIMIT
DATTA, B
SEN, P
MUKHERJEE, D
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (17): : 6441 - 6451
[33] Static electrical response properties of F-, Ne, and HF using explicitly correlated R12 coupled cluster approach
Franke, R
Müller, H
Noga, J
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (18): : 7746 - 7752
[34] ON THE ACCURACY OF MOLECULAR-PROPERTIES BY COUPLED-CLUSTER METHODS FOR SOME DIFFICULT EXAMPLES - OXYGEN-ATOM, IRON ATOM, AND CYANO RADICAL
URBAN, M
WATTS, JD
BARTLETT, RJ
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, 52 (01) : 211 - 225
[35] Molecular quadrupole moment functions of HF and N-2 .1. Ab initio linear-response coupled-cluster results
Piecuch, P
Kondo, AE
Spirko, V
Paldus, J
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12): : 4699 - 4715
[36] Molecular quadrupole moment functions of HF and N2. I. Ab initio linear-response coupled-cluster results
J Chem Phys, 12 (4699):
[37] MOLECULAR APPLICATIONS OF COUPLED-CLUSTER-BASED LINEAR RESPONSE THEORY - INNER AND OUTER VALENCE IONIZATION-POTENTIALS OF NITROGEN AND WATER
MUKHOPADHYAY, SK
SINHA, D
PRASAD, MD
MUKHERJEE, D
CHEMICAL PHYSICS LETTERS, 1985, 117 (05) : 437 - 443
[38] Constrained variational response to fock-space multi-reference coupled-cluster theory: Formulation for excited-state electronic structure calculations and some pilot applications
Manohar, Prashant Uday
Pal, Sourav
COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING VOL 1: THEORY AND COMPUTATION: OLD PROBLEMS AND NEW CHALLENGES, 2007, 963 : 337 - 344
[39] THE EQUATION OF MOTION COUPLED-CLUSTER METHOD - A SYSTEMATIC BIORTHOGONAL APPROACH TO MOLECULAR-EXCITATION ENERGIES, TRANSITION-PROBABILITIES, AND EXCITED-STATE PROPERTIES
STANTON, JF
BARTLETT, RJ
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (09): : 7029 - 7039
[40] Molecular structures and electron distributions of higher-valent iron and manganese porphyrins. Density functional theory calculations and some preliminary open-shell coupled-cluster results
Ghosh, A
Vangberg, T
Gonzalez, E
Taylor, P
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 2001, 5 (03) : 345 - 356

← 1 2 3 4 5 →