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ETDEWEB   /       /    Explicit construction of convergent MBPT series for the {sup 1} triangle state of C{sub 2} and the H{sub 2} ground state at large bond distance

Explicit construction of convergent MBPT series for the {sup 1} triangle state of C{sub 2} and the H{sub 2} ground state at large bond distance

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Abstract

We explicitly construct convergent perturbation series for intrinsically divergent Moeller-Plesset cases. The means to accomplish this goal is an explicit reduction of the size of the perturbation. This is achieved by means of a {Lambda}-transformation and an unlinked-graph shift. Generic multi-reference cases are treated by single-reference methods after a simple and feasible transformation of the Hamiltonian matrix to a basis comprising a suitable reference zero-order vector. This effectively solves the intruder-state problem. We present the {sup 1}{Delta} state of C{sub 2} and the H{sub 2} ground state at large bond distance as typical examples. (orig.)
Authors:
Dietz, K; [1]  Schmidt, C; [1]  Warken, M; [1]  Hess, B A [2] 
  1. Bonn Univ. (Germany). Physikalisches Inst.
  2. Bonn Univ. (Germany). Inst. fuer Physikalische und Theoretische Chemie
Publication Date:
Jan 01, 1994
Product Type:
Technical Report
Report Number:
BONN-AM-94-01
Reference Number:
SCA: 664100; PA: DEN-94:0F7373; EDB-94:085504; ERA-19:020230; NTS-95:004811; SN: 94001208369
Resource Relation:
Other Information: PBD: Jan 1994
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; HYDROGEN; ELECTRON CORRELATION; MOLECULES; ELECTRONIC STRUCTURE; HAMILTONIANS; MANY-BODY PROBLEM; PERTURBATION THEORY; POWER SERIES; CONVERGENCE; CARBON; GROUND STATES; EIGENVALUES; HILBERT SPACE; 664100; THEORY OF ELECTRONIC STRUCTURE OF ATOMS AND MOLECULES
OSTI ID:
10153505
Research Organizations:
Bonn Univ. (Germany). Physikalisches Inst.
Country of Origin:
Germany
Language:
English
Other Identifying Numbers:
Other: ON: DE94769238; TRN: DE94F7373
Availability:
OSTI; NTIS (US Sales Only); INIS
Submitting Site:
DEN
Size:
19 p.
Announcement Date:
Jul 06, 2005

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Citation Formats

Dietz, K, Schmidt, C, Warken, M, and Hess, B A. Explicit construction of convergent MBPT series for the {sup 1} triangle state of C{sub 2} and the H{sub 2} ground state at large bond distance. Germany: N. p., 1994. Web.
Dietz, K, Schmidt, C, Warken, M, & Hess, B A. Explicit construction of convergent MBPT series for the {sup 1} triangle state of C{sub 2} and the H{sub 2} ground state at large bond distance. Germany.
Dietz, K, Schmidt, C, Warken, M, and Hess, B A. 1994. "Explicit construction of convergent MBPT series for the {sup 1} triangle state of C{sub 2} and the H{sub 2} ground state at large bond distance." Germany.
@misc{etde_10153505,
title = {Explicit construction of convergent MBPT series for the {sup 1} triangle state of C{sub 2} and the H{sub 2} ground state at large bond distance}
 author = {Dietz, K, Schmidt, C, Warken, M, and Hess, B A}
 abstractNote = {We explicitly construct convergent perturbation series for intrinsically divergent Moeller-Plesset cases. The means to accomplish this goal is an explicit reduction of the size of the perturbation. This is achieved by means of a {Lambda}-transformation and an unlinked-graph shift. Generic multi-reference cases are treated by single-reference methods after a simple and feasible transformation of the Hamiltonian matrix to a basis comprising a suitable reference zero-order vector. This effectively solves the intruder-state problem. We present the {sup 1}{Delta} state of C{sub 2} and the H{sub 2} ground state at large bond distance as typical examples. (orig.)}
 place = {Germany}
 year = {1994}
 month = {Jan}
 }