Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets

2001 ◽  
Vol 114 (1) ◽  
pp. 108 ◽  
Author(s):  
Larry A. Curtiss ◽  
Paul C. Redfern ◽  
Krishnan Raghavachari ◽  
John A. Pople
Keyword(s):  
Zero Point ◽  
Basis Sets ◽  
Hartree Fock ◽  
Theory Use

scholarly journals Role of Exchange and Correlation in High-Harmonic Generation Spectra of H2, N2 and CO2: Real-Time Time-Dependent Electronic-Structure Approaches

2020 ◽  
Author(s):  
Emanuele Coccia ◽  
Eleonora Luppi ◽  
Carlo Federico Pauletti
Keyword(s):  
Real Time ◽  
Harmonic Generation ◽  
Density Functional ◽  
High Harmonic ◽  
High Harmonic Generation ◽  
Time Dependent ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Exchange And Correlation

<p>This study arises from the attempt to answer the following question: how different descriptions of electronic exchange and correlation affect the high-harmonic generation (HHG) spectroscopy of H2, N2 and CO2 molecules? We compare HHG spectra for H2, N2 and CO2 with different ab initio electronic structures methods: real-time time-dependent configuration interaction (RT-TDCIS) and real-time time-dependent density functional theory (RT-TDDFT) using truncated basis sets composed of correlated wave functions expanded on Gaussian basis sets. In the framework of RT-TDDFT, we employ PBE and LC-ωPBE functionals. We study HHG spectroscopy by disentangling the effect of electronic exchange and correlation. We first analyse the electronic exchange alone and in the case of RT-TDDFT with LC-ωPBE, we use ω = 0.3 and ω = 0.4 to tune the percentage of long-range Hartree-Fock exchange and of short-range exchange PBE. Then, we added the correlation as described by PBE functional. All the methods give very similar HHG spectra and they seem not to be particularly sensitive to the different description of exchange and correlation or to the correct asymptotic behaviour of the Coulomb potential. Despite this general trend, some differences are found in the region connecting the cutoff and the background. Here, the harmonics can be resolved with different accuracy depending on the theoretical schemes used. We believe that the investigation of the molecular continuum and its coupling with strong fields merits further theoretical investigations in the next future. </p>

scholarly journals QM AND AB INITIO INVESTIGATION ON THE HYDROGEN BONDING, NMR CHEMICAL SHIFTS AND SOLVENT EFFECTS ON THE DPPE

2010 ◽  
Vol 7 (3) ◽  
pp. 260-272
Author(s):  
M. Monajjemi ◽  
A. Nouri ◽  
H. Monajemi
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Atomic Orbital ◽  
Theoretical Data ◽  
Basis Sets ◽  
Stable Complex ◽  
Head Group ◽  
Water Molecules ◽  
Hartree Fock ◽  
Zwitterionic Form

The hydrogen bonding effects that were produced from interaction of membrane lipid dipalmitoylphosphatidyl-ethanolamine (DPPE) with 1-5 water molecules, has been theoretically  investigated through the quantum mechanical calculations at the Hartree-Fock level of theory and the 3-21G, 6-31G and 6-31G* basis sets with the computational package of Gaussian 98. According to the obtained results of the structural optimization of the isolated DPPE in the gas phase, we can see the evidences of interactions in the head group of this macromolecule (from the molecular point of view we have a proton transfer from the ammonium group to the phosphate oxygen of zwitterionic form. As we know that the hydrogen bonding of DPPE with water molecules which have surrounded its head group plays an important role in the permeability of DPPE. So, in order to understand the microscopic physico-chemical nature of this subject we have analyzed bond and torsion angles of DPPE before and after added water molecules.  In this paper we have theoretically studied the complexes DPPE with water molecules which have surrounded its head group. As mentioned before, this theoretically study has been done through Hartree-Fock level of theory by using simple basis sets. Theoretical data shows that the interaction of head group of DPPE with water molecules causes some changes in the geometry of DPPE which were explained by the contribution of zwitterionic form of DPPE macromolecule, and finally hydrated DPPE becomes stable complex. Comparison between theoretical and experimental geometry data of DPPE macromolecule shows that the calculation at the HF/3-21 level of theory produces results which they are in better agreement with the experimental data. Moreover the hydrogen bonding effects on the NMR shielding tensor of selected atoms in the hydrated complexes of DPPE were reported. The ";Gauge Including Atomic Orbitals"; (GIAO) approaches within the SCF-Hartree-Fock approximation have been used in order to investigate the influence of hydrogen bonding of DPPE-water complex on the shielding tensors. Finally, the solvent affects on the stability of DPPE macromolecule, dipole moment and atomic charge of some selected atoms of DPPE molecule was discussed using Onsager model and Merz-Singh-Kolman schema.   Keywords  : Gauge Including Atomic Orbital, DPPE, hydrogen bonding, solvation, quantum mechanics, ab initio

Gaussian basis sets for the atoms from K through Xe

2001 ◽  
Vol 79 (2) ◽  
pp. 121-123 ◽  
Author(s):  
R Centoducatte ◽  
E VR de Castro ◽  
F E Jorge
Keyword(s):  
Key Words ◽  
Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique ◽  
Total Energies

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).Key words: improved generator coordinate Hartree-Fock method, Gaussian basis sets, total energies.

scholarly journals BETWEEN ARTEMISININ AND DERIVATIVES WITH NEURAMINIDASE: A DOCKING STUDY INSIGHT

2017 ◽  
Vol 10 (8) ◽  
pp. 304 ◽  
Author(s):  
Mohammad Rizki Fadhil Pratama ◽  
Tutus Gusdinar
Keyword(s):  
Amino Acids ◽  
Molecular Docking ◽  
Docking Study ◽  
Basis Sets ◽  
Molecular Docking Study ◽  
Oseltamivir Resistance ◽  
Hartree Fock ◽  
In Silico Molecular Docking ◽  
Free Energy Of Binding ◽  
The Relationship

Objectives: This study aims to find the relationship between artemisinins and neuraminidase (NA) with molecular docking study and also to determine the most potent NA inhibitor from artemisinin and derivatives.Methods: All ligands were sketched and optimized using Gaussian 03W with Hartree-Fock method basis sets 6-311G. Molecular docking was performed using AutoDock 4.2.3 toward NA in complexes with oseltamivir as co-crystal ligand. The main parameters used were the free energy of binding (ΔG) and dissociation constant (Ki) as affinity marker.Results: Artesunate provided most negative free ΔG and lowest Ki toward NA with −9.55 kcal/mol and 100.66 nM, respectively. Artesunate shows higher affinity than oseltamivir with interactions between artesunate and amino acids at position 246 had important influences on artesunate affinity toward NA from H5N1.Conclusion: In silico molecular docking results indicated that artesunate could be considered as NA inhibitor and should be potential to be developed as anti-influenza particularly to H5N1 with oseltamivir resistance.

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