In the limit of a complete RI basis this method is equivalent to MP2-F12/3B. The effect of the various approximations (GBC, EBC, and exchange) is tested by studying the convergence of the correlation energies with respect to the atomic orbital and auxiliary basis sets for21molecules. The ...
The structures of higher boron halides B8X12(X = F, Cl, Br and I) by gas-phase electron diffraction andab initiocalculationsElectronic supplementary information (ESI) available: Table S1: Atomic coordinates for the ground state of B8F12, calculated at the MP2/6-31G* level...
QCISD(T)//MP2 2) QC QC 1. The Gas Hole Defect Prevention of Ti Castings byQCMethod; 运用QC防止钛铸件气孔缺陷 2. How to Launch the Work ofQCGroup in New Situation; 新形势下如何开展QC小组管理工作 3. QCApplication in Signal & Communication depts of 1999 is Sustainable and Healthy Develop...
MP2-F12MPIOpenMPA hybrid MPI/OpenMP parallel code of the explicitly correlated second-order Mller–Plesset perturbation theory (MP2-F12) is implemented into the GELLAN program for massively parallel computations on the K computer in Japan. Various many-electron integrals are generated using numerical...
MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS)algebrachemistrycomputingdensityfunctionaltheorymolecularelectronicstatesComplementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more ...
Relying on a hybrid anharmonic potential CCSD(T) -F12b/ MP2-F12...doi:10.1007/s00214-022-02923-4Pouchan, ClaudeE2S UPPA, CNRS UMR5254, IPREM, Université de Pau et des Pays de l’Adour, Pau, FranceDargelos, AlainE2S UPPA, CNRS UMR5254, IPREM, Université de Pau et des Pays de l...