PQS ab initio 4.0 量子化學計算軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

PQS ab initio 4.0 量子化學計算軟體

PQS ab initio 4.0 量子化學計算軟體

  • PQS ab initio 4.0 量子化學計算軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    PQS ab initio PROGRAM is the quantum chemistry calculation software which completes the function where Hartree-Fock method and density functional method etc are well used. Good quality of parallel conversion efficiency and structural optimization routine with merit, can realize especially the high-speed characteristic in the calculation which it does as routine work such as property calculation and molecular structural search.
  • 價格

PQS ab initio PROGRAM / PQSMol

PQS ab initio PROGRAM is the quantum chemistry calculation software which completes the function where Hartree-Fock method and density functional method etc are well used. Good quality of parallel conversion efficiency and structural optimization routine with merit, can realize especially the high-speed characteristic in the calculation which it does as routine work such as property calculation and molecular structural search.
PQSMol is prepared as a graphical user interface. Besides the fact that it can do structural construction and the analysis of the calculation result easily, it is possible also for setting the parallel calculation and throwing to the cuing/queuing system to do on GUI. It is the software which it is easier to use even in the one which is inexperienced to calculation.
Calculation method
  • • Molecular force place: Sybyl and UFF
  • • Semi- empirical molecular tracked method: MINDO/3, MNDO, AM1 and PM3
  • • Hartree-Fock method: RHF and UHF
  • • Møller-Plesset method of perturbation: MP2
  • • Density functional method: LDA and GGA (PBE, B97 and etc.), Hybrid (B3LYP, O3LYP and etc.)
  • • Solvent effect: COSMO
  • • Setting of outside place: Point charge, electrostatic field
  • • Quantum molecular kinetics method: BOMD
  • • QM/MM: ONIOM
Structural estimate reaction analysis
  • • Structural optimization calculation: EF and GDIIS
  • • Transition state search: EF
  • • Reaction path: Scan and IRC
Property calculation
  • • Thermodynamics physical properties: Enthalpy and entropy etc
  • • IR spectrum and Raman spectrum
  • • Circular dichroism spectrum (VCD)
  • • NMR:Chemical shift
  • • Dipole moment
  • • Polarizability
  • • Mulliken/Löwdin population analysis
  • • NBO analysis
PQSMol function
PQSMol is graphical user interface of PQS ab initio PROGRAM.
Structural construction function
  • • The structural construction which uses the fragment of the ring structural group and the like
  • • The structural optimization which uses the molecular force place
  • • Search of symmetry it sets
  • • Customization of fragment library
Structural construction function
  • • Indication in energy level diagram
  • • Equivalent surface indication of 3 dimensional data: Molecular track and density of electric charge etc
  • • Graphical representation of various spectra: IR and Raman, NMR and VCD
  • • Animation indication: Structural optimization calculation, standard vibrational analysis and quantum MD calculation
Structural construction function
  • • Calculation method, calculation setting of basis function and property etc
  • • Throwing management of calculation job
  • • Node control of parallel calculation
You can use with environment below:
  • •  Windows
  • •  Linux
  • •  Mac





 
 

PQS ab initio 

Our flagship, primarily ab initio software suite offers highly efficient, fully parallel implementations of all the major calculational methods along with some features unique to PQS. New in version 4.0 are efficient parallel implementations of high-level correlated energies for MP3, MP4, CID, CISD, CEPA-0, CEPA-2, QCISD, QCISD(T), CCD, CCSD and CCSD(T) wavefunctions; enforced geometry optimization (used, among other things, to simulate the results of Atomic Force Microscopy (AFM) experiments); full-accuracy, canonical UMP2 energies and analytical polarizabilities and hyperpolarizabilities for HF and DFT wavefunctions.

Current capabilities include:
• An efficient vectorized Gaussian integral package allowing high angular momentum basis functions and general contractions.
• Abelian point group symmetry throughout; utilizes full point group symmetry (up to Ih) for geometry optimization step and Hessian (2nd derivative) CPHF.
• Closed-shell (RHF) and open-shell (UHF) SCF energies and gradients, including several initial wavefunction guess options. Improved SCF convergence for open-shell systems.
• Closed-shell (RHF) and open-shell (UHF) density functional energies and gradients including all popular exchange-correlation functionals: VWN, B88, OPTX, LYP, P86, PW91, PBE, B97, HCTH, B3LYP, make up your own functional etc.
• Fast and accurate pure DFT energies and gradients for large basis sets using the Fourier Transform Coulomb (FTC) method.
• Efficient, flexible geometry optimization for all these methods including Baker's Eigenvector Following (EF) algorithm for minimization and saddle-point search, Pulay’s GDIIS algorithm for minimization, use of Cartesian, Z-matrix and delocalized internal coordinates. Includes new coordinates for efficient optimization of molecular clusters and adsorption/reaction on model surfaces.
• Full range of geometrical constraints including fixed distances, planar bends, torsions and out-of-plane bends between any atoms in the molecule and frozen (fixed) atoms. Atoms involved in constraints do not need to be formally bonded and - unlike with a Z matrix - desired constraints do not need to be satisfied in the starting geometry.
• Analytical (and numerical) second derivatives for all these methods, including the calculation of vibrational frequencies, IR intensities, VCD rotational strengths and thermodynamic analysis.
• Efficient NMR Chemical Shifts for closed-shell HF and DFT wavefunctions.
• A full range of effective core potentials (ECPs), both relativistic and non-relativistic, with energies, gradients, analytical second derivatives and NMR.
• Closed-shell MP2 energies and analytical gradients and dual-basis MP2 energies; numerical MP2 second derivatives.
• Potential scan, including scan + optimization of all other degrees of freedom.
• Reaction Path (IRC) following using either Z-matrix, Cartesian or mass-weighted Cartesian coordinates.
• Conductor-like screening solvation model (COSMO) including energies, analytical gradients, numerical second derivatives and NMR.
• Population analysis, including bond orders and atomic valencies (with free valencies for open-shell systems); CHELP and Cioslowski charges.
• Weinhold's Natural Bond Order (NBO) analysis, including natural population and steric analysis.
• Properties module with charge, spin-density and electric field gradient at the nucleus.
• Polarizabilities and dipole and polarizability derivatives; Raman intensities.
• Full Semiempirical package, both open (unrestricted) and closed-shell energies and gradients, including MINDO/3, MNDO, AM1 and PM3. For the latter, all main group elements through the fourth row (except the noble gases) as well as Zinc and Cadmium, have been parametrized.
• Molecular Mechanics using the Sybyl 5.2 and UFF Force Fields.
• QM/MM using the ONIOM method.
• Molecular dynamics using the simple Verlet algorithm.
• Pople-style input for quick input generation and compatibility with other programs.
• Graphical input generation and display
• All major ab initio functionality is fully parallel (except MP2 gradients which is serial only - parallel version under development).
 

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