Molpro 2019 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

Molpro 2019 量子化學計算軟體

Molpro 2019 量子化學計算軟體

  • Molpro 2019 量子化學計算軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    MOLPRO的重點是高精度計算,通過多參考CI,耦合簇和有關的方法,廣泛處理電子相關問題。使用最近開發的直接積分局域電子方法,可以極大地減少隨分子尺寸增加的計算量,能夠對更大的分子體系進行準確的從頭計算
  • 價格

Molpro 量子化學計算軟體

MOLPRO的重點是高精度計算,通過多參考CI,耦合簇和有關的方法,廣泛處理電子相關問題。使用最近開發的直接積分局域電子方法,可以極大地減少隨分子尺寸增加的計算量,能夠對更大的分子體系進行準確的從頭計算
Molpro is a complete system of ab initioprograms for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs.
The heart of the program consists of the multiconfiguration SCF, multireference CI, and coupled-cluster routines, and these are accompanied by a full set of supporting features. The package comprises
  •   •  Integral generation for generally contracted symmetry adapted gaussian basis functions ($spdfghi$). There are two programs with identical functionality: the preferred code is SEWARD (R. Lindh) which is the best on most machines; ARGOS (R. M. Pitzer) is available as an alternative, and in some cases is optimum for small memory scalar machines. Also two different gradient integral codes, namely CADPAC (R. Amos) and ALASKA (R. Lindh) are available. Only the latter allows the use of generally contracted symmetry adapted gaussian basis functions.
  •   •  Effective Core Potentials (contributions from H. Stoll).
  •   •  Many one-electron properties.
  •   •  Some two-electron properties, e.g. $L_x^2$$L_y^2$$L_z^2$$L_xL_y$ etc..
  •   •  Closed-shell and open-shell (spin restricted and unrestricted) self consistent field.
  •   •  Density-functional theory in the Kohn-Sham framework with various gradient corrected exchange and correlation potentials.
  •   •  Multiconfiguration self consistent field. This is the quadratically convergent MCSCF procedure described in J. Chem. Phys. 82 (1985) 5053. The program can optimize a weighted energy average of several states, and is capable of treating both completely general configuration expansions and also long CASSCF expansions as described in Chem. Phys. Letters 115 (1985) 259.
  •   •  Multireference CI. As well as the usual single reference function approaches (MP2, SDCI, CEPA), this module implements the internally contracted multireference CI method as described in J. Chem. Phys. 89 (1988) 5803 and Chem. Phys. Lett. 145 (1988) 514. Non variational variants (e.g. MR-ACPF), as described in Theor. Chim. Acta 78 (1990) 175, are also available. Electronically excited states can be computed as described in Theor. Chim. Acta, 84 95 (1992). 
  •   •  Multireference second-order and third-order perturbation theory (MR-PT2, MR-PT3) as described in Mol. Phys. 89, 645 (1996) and J. Chem. Phys. 112, 5546 (2000). 
  •   •  Møller-Plesset perturbation theory (MPPT), Coupled-Cluster (CCSD), Quadratic configuration interaction (QCISD), and Brueckner Coupled-Cluster (BCCD) for closed shell systems, as described in Chem. Phys. Lett. 190 (1992) 1. Perturbative corrections for triple excitations can also be calculated (Chem. Phys. Letters 227 (1994) 321). 
  •   •  Open-shell coupled cluster theories as described in J. Chem. Phys. 99 (1993) 5219, Chem. Phys. Letters 227 (1994) 321. 
  •   •  Full Configuration Interaction. This is the determinant based benchmarking program described in Comp. Phys. Commun. 54 (1989) 75. 
  •   •  Analytical energy gradients for SCF, DFT, state-averaged MCSCF/CASSCF, MRPT2/CASPT2, MP2 and QCISD(T) methods. 
  •   •  Analytical non-adiabatic coupling matrix elements for MCSCF. 
  •   •  Valence-Bond analysis of CASSCF wavefunction, and energy-optimized valence bond wavefunctions as described in Int. J. Quant. Chem. 65, 439 (1997). 
  •   •  One-electron transition properties for MCSCF, MRCI, and EOM-CCSD wavefunctions, CASSCF and MRCI transition properties also between wavefunctions with different orbitals. 
  •   •  Spin-orbit coupling, as described in Mol. Phys., 98, 1823 (2000). 
  •   •  Some two-electron transition properties for MCSCF wavefunctions (e.g., $L_x^2$ etc.).
  •   •  Population analysis.
  •   •  Orbital localization.
  •   •  Distributed Multipole Analysis (A. J. Stone). 
  •   •  Automatic geometry optimization as described in J. Comp. Chem. 18, (1997), 1473. 
  •   •  Automatic calculation of vibrational frequencies, intensities, and thermodynamic properties. 
  •   •  Reaction path following, as described in Theor. Chem. Acc. 100, (1998), 21. 
  •   •  Various utilities allowing other more general optimizations, looping and branching (e.g., for automatic generation of complete potential energy surfaces), general housekeeping operations. 
  •   •  Geometry output in XYZ, MOLDEN and Gaussian formats; molecular orbital and frequency output in MOLDEN format. 
  •   •  Integral-direct implementation of all Hartree-Fock, DFT and pair-correlated methods (MP, CCSD, MRCI etc.), as described in Mol. Phys., 96, (1999), 719. At present, perturbative triple excitation methods are not implemented. 
  •   •  Local second-order Møller-Plesset perturbation theory (LMP2) and local coupled cluster methods, as described in in J. Chem. Phys. 104, 6286 (1996), Chem. Phys. Lett. 290, 143 (1998), J. Chem. Phys. 111, 5691 (1999), J. Chem. Phys. 113, 9443 (2000), J. Chem. Phys. 113, 9986 (2000), Chem. Phys. Letters 318, 370 (2000), J. Chem. Phys. 114, 661 (2001), Phys. Chem. Chem. Phys. 4, 3941 (2002). 
  •   •  Local density fitting methods, as described in J. Chem. Phys. 118, 8149 (2003), Phys. Chem. Chem. Phys. 5, 3349 (2003), Mol. Phys. 102, 2311 (2004). 
  •   •  Analytical energy gradients for LMP2 and DF-LMP2, as described in J. Chem. Phys. 108, 5185, (1998), J. Chem. Phys. 121, 737 (2004). 
  •   •  Explicit correlation methods, as described in J. Chem. Phys. 119, 4607 (2003), J. Chem. Phys. 121, 4479 (2004), J. Chem. Phys. 124, 054114 (2006), J. Chem. Phys. 124, 094103 (2006). 
  •   •  Parallel execution on distributed memory machines, as described in J. Comp. Chem. 19, (1998), 1215. At present, SCF, DFT, MRCI, MP2, LMP2, CCSD(T) energies and SCF, DFT gradients are parallelized when running with conventional integral evaluation; integral-direct and density fitted SCF, DFT, LMP2, and LCCSD(T) are also parallel.

CalcuSyn v2 劑量效應分析軟體

Calcusyn是一個劑量效應分析器節目單及多種藥物。它使用位數效應法,以量化的影響,藥物組合,以確定他們是否給予更大的影響,共同表示,預計從一個簡單的總結對他們個人的影響。數據錄入,存儲與其他軟體如試算表和文字處理器是直截了當。數據可被加工個別藥品和恆比和非恆定比例組合多達6種化學物質。程式自動圖表數據並製作報告簡要統計所有藥品和詳細的分析藥物相互作用包括組合指數和能譜分析。

特價0

CalcuSyn v2 劑量效應分析軟體
CalcuSyn v2 劑量效應分析軟體

FlexPDE 7 偏微分有限元素軟體

FlexPDE是一個有彈性的,易學,一般的目的用途的有限元素軟件,FlexPDE可獲得偏微分方程的數值解,偏微分方程在工程上常見於,物理、電機、電子、通訊、土木、機械、化工、化學、生物學、地質學、數學和其它科學領域FlexPDE使用這超強有限元素方法獲得數值解。然而,使用FlexPDE並不需要了解複雜的有限元素方法。

特價0

FlexPDE 7 偏微分有限元素軟體
FlexPDE 7 偏微分有限元素軟體

EnzFitter 2 酵素動力學資料

EnzFitter is a generic curve-fitting package which has custom features designed to make it especially suitable for analysis of enzyme kinetics experiments. For example, initial rate and parameter values can be obtained with their confidence limits for single and twin substrate rate data. Built-in models include Michaelis-Menten with or without substrate inhibition, competitive, uncompetitive and mixed inhibition, ternary complex or ordered bi-bi systems and ping-pong with and without inhibition by substrates. You can easily add other models in conventional algebraic syntax.

特價0

EnzFitter 2 酵素動力學資料
EnzFitter 2 酵素動力學資料

公司資訊

立即聯繫

透過以下方式迅速的聯絡我們

2018© Copyright All Rights Reserved

蘋果網頁設計
資安軟體量身規劃資訊安全零死角,提供有效方案,以期協助企業運用新科技改善及提升其商業服務及價值,資安軟體達到運用新科技最佳化商業營運及價值的目標。秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路。資安軟體秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路