Closed-shell properties of 24^{24}O with {\em ab initio} coupled-cluster theory

We present an \emph{ab initio} calculation of spectroscopic factors for neutron and proton removal from $^{24}$O using the coupled-cluster method and a state-of-the-art chiral nucleon-nucleon interaction at next-to-next-to-next-to-leading order. In order to account for the coupling to the scattering continuum we use a Berggren single-particle basis that treats bound, resonant, and continuum states on an equal footing. We report neutron removal spectroscopic factors for the $^{23}$O states $J^{\pi} = 1/2^+$, $5/2^+$, $3/2^-$ and $1/2^-$, and proton removal spectroscopic factors for the $^{23}$N states $1/2^-$ and $3/2^-$. Our calculations support the accumulated experimental evidence that $^{24}$O is a closed-shell nucleus.Comment: 5 pages, 2 figures, 1 tabl

Hybrid RHF/MP2 geometry optimizations with the Effective Fragment Molecular Orbital Method

The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by chorismate mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.Comment: 11 pages, 3 figure

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase

An Approximate Formula for the Intermolecular Pauli Repulsion Between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method

The accuracy and efficiency of an approximate formula for the intermolecular Pauli repulsion between closed shell molecules, derived earlier [Mol. Phys. 89, 1313 (1996)], is demonstrated for dimers of H2O, CH3OH, CH2Cl2, CH3CN, (CH3)2CO, and (CH3)2SO. The energy derivative with respect to a Cartesian coordinate and rigid rotation about the center-of-mass (torques) are presented. The Pauli repulsion energy term is then combined with the Coulomb and classical induction energy terms of the effective fragment potential method [J. Chem. Phys. 105, 1968, 11081 (1996)] to give a general intermolecular interaction potential. This potential is applied to water and methanol clusters

Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]

We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF,\infty}$ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and aug-cc-pV6Z basis sets.Comment: Theoretical Chemistry Accounts, in pres

The Optimal Route of Administration of the Glycoprotein IIb/IIIa Receptor Antagonist Abciximab During Percutaneous Coronary Intervention; Intravenous Versus Intracoronary

The use of the glycoprotein (GP) IIb/IIIa receptor antagonist Abciximab has over the years become an important part of the anticoagulant regimen in patients with acute coronary syndrome undergoing percutaneous coronary intervention. Abciximab is a potent inhibitor of platelet aggregation and thrombus formation, but other mechanisms, such as suppression of the inflammatory pathways, have also been proposed to contribute to the benefits of Abciximab

Charge Transfer Interaction in the Effective Fragment Potential Method

An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transferinteraction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transferenergies that are in reasonable agreement with the reduced variational space energy decomposition analysis. The formulas for the charge transfer gradients with respect to EFP translational and rotational displacements are also derived and implemented