Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections

Size-extensive vibrational self-consistent field method

(2011) Murat Keçeli et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic limit and size-consistent design

(2011) So Hirata   THEORETICAL CHEMISTRY ACCOUNTS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

First-principles theories for anharmonic lattice vibrations

(2010) So Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

(2009) Eduard Matito et al.   JOURNAL OF CHEMICAL PHYSICS

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

(2009) Mikkel B. Hansen et al.   Journal of Chemical Theory and Computation

On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides

(2008) Liat Pele et al.   JOURNAL OF CHEMICAL PHYSICS

A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties

(2008) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS