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XMVB: a program for ab initio nonorthogonal valence bond computations.

Lingchun Song1, Yirong Mo, Qianer Zhang

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, and Center for Theoretical Chemistry, Xiamen University, Xiamen, Fujian 361005, People's Republic of China.

Journal of Computational Chemistry
|February 11, 2005
PubMed
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A new computational tool, XMVB, offers advanced ab initio nonorthogonal valence bond calculations. This program enables flexible valence bond configuration interaction (VBCI) and self-consistent field (VBSCF) computations for complex molecular systems.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Valence Bond (VB) theory provides crucial insights into chemical bonding.
  • Developing efficient computational methods for ab initio VB calculations is essential for understanding molecular electronic structure.

Purpose of the Study:

  • Introduce XMVB, a novel ab initio nonorthogonal valence bond program.
  • Describe the methodologies and capabilities implemented within the XMVB package.

Main Methods:

  • Utilizes Heitler-London-Slater-Pauling (HLSP) functions as state functions.
  • Implements both a paired-permanent-determinant approach and conventional Slater determinant expansion for matrix element evaluation.
  • Supports valence bond self-consistent field (VBSCF), breathing orbital valence bond (BOVB), and valence bond configuration interaction (VBCI) calculations.

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Main Results:

  • XMVB allows for flexible definition and localization of valence bond orbitals.
  • The program supports calculations using all independent state functions or selected important state functions.
  • A parallel version of XMVB utilizing Message Passing Interface (MPI) is available for enhanced performance.

Conclusions:

  • XMVB provides a versatile and powerful platform for advanced ab initio valence bond studies.
  • The program's flexibility in orbital definition and computational approaches facilitates diverse applications in theoretical chemistry.
  • The availability of a parallel version enhances the scalability and applicability of XMVB for larger molecular systems.