4 research outputs found
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods
A new
versatile code based on Python scripts was developed to calculate
spin–orbit coupling (SOC) elements between singlet and triplet
states. The code, named PySOC, is interfaced to third-party quantum
chemistry packages, such as Gaussian 09 and DFTB+. SOCs are evaluated
using linear-response (LR) methods based on time-dependent density
functional theory (TDDFT), the Tamm-Dancoff approximation (TDA), and
time-dependent density functional tight binding (TD-DFTB). The evaluation
employs Casida-type wave functions and the Breit-Pauli (BP) spin–orbit
Hamiltonian with an effective charge approximation. For validation
purposes, SOCs calculated with PySOC are benchmarked for several organic
molecules, with SOC values spanning several orders of magnitude. The
computed SOCs show little variation with the basis set, but are sensitive
to the chosen density functional. The benchmark results are in good
agreement with reference data obtained using higher-level spin–orbit
Hamiltonians and electronic structure methods, such as CASPT2 and
DFT/MRCI. PySOC can be easily interfaced to other third-party codes
and other methods yielding CI-type wave functions
Additional file 2: of MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics
Sample extraction, LC–MS data collection and processing protocols and repository access
Integrated design of MEMS
Is a zip archive containing a tab-delimited table of all 3.8 million predicted fusions. (TXT 494892 kb
Additional file 1: of Systematic identification and analysis of frequent gene fusion events in metabolic pathways
Is an excel file containing Supplemental Tables S1-S16. (XLSX 11230 kb