Search engine for discovering works of Art, research articles, and books related to Art and Culture
Javascript must be enabled to continue!
Electron affinities with GPU-accelerated density-fitting EOM-CCSD, approximate EOM-CCSD methods and EOM-CCSD with frozen natural orbitals
View through CrossRef
This work employs multiple strategies to reduce computational cost or increase computational efficiency in calculating electron affinities (EAs) based on the equation-of-motion coupled-cluster singles and doubles (EOMEA-CCSD) method.
Royal Society of Chemistry (RSC)
Title: Electron affinities with GPU-accelerated density-fitting EOM-CCSD, approximate EOM-CCSD methods and EOM-CCSD with frozen natural orbitals
Description:
This work employs multiple strategies to reduce computational cost or increase computational efficiency in calculating electron affinities (EAs) based on the equation-of-motion coupled-cluster singles and doubles (EOMEA-CCSD) method.
Related Results
Linking White‐Tailed Deer Density, Nutrition, and Vegetation in a Stochastic Environment
Linking White‐Tailed Deer Density, Nutrition, and Vegetation in a Stochastic Environment
ABSTRACT
Density‐dependent behavior underpins white‐tailed deer (
Odocoileus virginianus
) theory and...
Analytic gradients for EOM-DEA-CCSD and EOM-DIP-CCSD: Theory, implementation, and application to diradicals
Analytic gradients for EOM-DEA-CCSD and EOM-DIP-CCSD: Theory, implementation, and application to diradicals
Equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD) provides a robust framework for describing a wide range of electronically excited and open-s...
Low scaling EOM-CCSD and EOM-MBPT(2) method with natural transition orbitals
Low scaling EOM-CCSD and EOM-MBPT(2) method with natural transition orbitals
A low-scaling method is presented for the equation-of-motion coupled-cluster theory with single and double (EOM-CCSD) excitations and its second-order many-body perturbation theory...
Non-iterative Method for Constructing Valence Antibonding Molecular Orbitals and a Molecule-adapted Minimum Basis.
Non-iterative Method for Constructing Valence Antibonding Molecular Orbitals and a Molecule-adapted Minimum Basis.
While bonding molecular orbitals exhibit constructive interference relative to atomic orbitals, antibonding orbitals show destructive interference. When full localization of occupi...
MC–SCF and CI calculations for the ammonia molecule
MC–SCF and CI calculations for the ammonia molecule
Multiconfiguration self-consistent field calculations are reported for the ammonia molecule, both with and without symmetry restrictions. Correlation energies of 0.039 and 0.080 a....
Isolation, characterization and semi-synthesis of natural products dimeric amide alkaloids
Isolation, characterization and semi-synthesis of natural products dimeric amide alkaloids
Isolation, characterization of natural products dimeric amide alkaloids from roots of the Piper chaba Hunter. The synthesis of these products using intermolecular [4+2] cycloaddit...
Analisis Faktor - Faktor Yang Mempengaruhi Preferensi Konsumen Dalam Pembelian Produk Frozen Food (Studi Kasus Pelanggan “Nadelia Frozen” Patumbak Medan)
Analisis Faktor - Faktor Yang Mempengaruhi Preferensi Konsumen Dalam Pembelian Produk Frozen Food (Studi Kasus Pelanggan “Nadelia Frozen” Patumbak Medan)
Frozen food is food that is processed and then packaged in half-cooked packaging and when consumed must go through a re-processing process, namely by heating it in a frying pan. Fr...
Sistem Prediksi Penjualan Frozen Food dengan Metode Monte Carlo (Studi Kasus: Supermama Frozen Food)
Sistem Prediksi Penjualan Frozen Food dengan Metode Monte Carlo (Studi Kasus: Supermama Frozen Food)
Abstract. Frozen Food Sales Prediction System Case Study of Supermama Frozen Food Using the Monte Carlo Method. Frozen processed food is increasingly popular, so frozen food stores...