Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

Journal Article · Mon Dec 21 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4938169· OSTI ID:22493334

Granovsky, Alexander A., E-mail: [e-mail] ^[1]

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1. Firefly project, Moscow, 117593 Moscow (Russian Federation)

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

• OSTI ID: 22493334
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CHEMISTRY
CONFIGURATION
HARTREE-FOCK METHOD
IMPLEMENTATION
INTEGRAL TRANSFORMATIONS
OPTIMIZATION
SELF-CONSISTENT FIELD
WAVE FUNCTIONS