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
-
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.
PQS ab initio 4.0 quantum chemical calculation software
• 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-correlati
on 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 mini mization and saddle-point search, Pulay’s GDIIS algorithm
for minimization, use of Cartesian, Z-matrix and delocalized int ernal coordinates. Includes new coordinates for efficient optimi
zation 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 involve d 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 valencie
s (with free valencies for open-shell systems); CHELP and Cioslo
wski 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
grad ients which is serial only - parallel version under
development).

PQS ab initio 4.0 量子化學計算軟體
4.0包括:
• 一個有效的矢量化高斯積分包,允許高角動量基函數和一般收縮。
• 整個阿貝爾點群對稱;利用全點群對稱性(高達 Ih)進行幾何優化步驟
和 Hessian(二階導數)CPHF。
• 閉殼 (RHF) 和開殼 (UHF) SCF 能量和梯度,包括幾個初始波函數猜測
選項。改進了開殼系統的 SCF 收斂。
• 閉殼 (RHF) 和開殼 (UHF) 密度泛函能量和梯度,包括所有流行的交換
相關泛函:VWN、B88、OPTX、LYP、P86、PW91、PBE、B97、
HCTH、B3LYP,組成您自己的功能性等
• 使用傅立葉變換庫侖 (FTC) 方法快速準確地獲得大基組的純 DFT 能量
和梯度。
• 對所有這些方法進行高效、靈活的幾何優化,包括用於最小化和鞍點搜
索的 Baker 特徵向量跟隨 (EF) 算法、用於最小化的 Pulay 的 GDIIS
算法、笛卡爾、Z 矩陣和離域內坐標的使用。包括用於有效優化分子簇
和模型表面吸附/反應的新坐標。
• 全方位的幾何約束,包括分子中任何原子與凍結(固定)原子之間的固
定距離、平面彎曲、扭轉和平面外彎曲。約束中涉及的原子不需要正式
結合,並且 - 與 Z 矩陣不同 - 不需要在起始幾何體中滿足所需的約束。
• 所有這些方法的分析(和數值)二階導數,包括計算振動頻率、
IR 強度、VCD 旋轉強度和熱力學分析。
• 閉殼 HF 和 DFT 波函數的高效 NMR 化學位移。
• 全方位的有效核心電位 (ECP),包括相對論和非相對論,具有能量、
梯度、分析二階導數和 NMR。
• 閉殼 MP2 能量和分析梯度和雙基 MP2 能量;數值 MP2 二階導數。
• 潛在掃描,包括掃描+所有其他自由度的優化。
• 反應路徑 (IRC) 以下使用 Z 矩陣、笛卡爾坐標或質量加權笛卡爾坐標。
• 類似導體的篩選溶劑化模型 (COSMO),包括能量、分析梯度、
數值二階導數和 NMR。
• 總體分析,包括鍵序和原子價(開殼系統的自由價);CHELP 和
Cioslowski 收費。
• Weinhold 的自然鍵序 (NBO) 分析,包括自然種群和空間分析。
• 具有電荷、自旋密度和原子核電場梯度的屬性模塊。
• 極化率和偶極子和極化率導數;拉曼強度。
• 完整的半經驗包,包括開放(不受限制)和封閉殼能量和梯度,
包括 MINDO/3、MNDO、AM1 和 PM3。對於後者,第四行
的所有主族元素 (惰性氣體除外)以及鋅和鎘均已參數化。
• 使用 Sybyl 5.2 和 UFF 力場的分子力學。
• QM/MM 使用 ONIOM 方法。
• 使用簡單 Verlet 算法的分子動力學。
• 用於快速輸入生成和與其他程序兼容的 Pople 式輸入。
• 圖形輸入生成和顯示
• 所有主要的ab initio功能都是完全並行的(MP2 漸變除外,它僅是串行 的 - 並行版本正在開發中)。

ChemOffice V19.0 分子結構繪圖軟體
ChemOffice 是一套科學智能的個人生產力工具集成套件,可幫助科學家有效地跟踪他們的工作,更深入地了解他們的數據並專業高效地製作科學報告。
GraphPad Prism 10 生物統計軟體
GraphPad Prism 10 是一款全球知名的科學繪圖和數據分析軟體,幫助研究人員更快、更輕鬆地進行實驗數據分析和呈現。它提供了豐富的分析工具和圖表模板,支持不同領域的數據分析,如生物學、醫學、化學、物理學等。使用GraphPad Prism 10,您可以輕鬆地進行統計分析、曲線擬合、圖表繪製、報告生成等操作。其優秀的圖形設計和易於使用的介面,使您可以輕鬆地將您的研究成果呈現出來。如果您是一名研究人員或學術人員,GraphPad Prism 10是您不可或缺的工具。
Match! 3.11.4 粉末衍射軟體
Match! is an easy-to-use software for phase identification from powder diffraction data, which has become a daily task in material scientists work. Match! compares the powder diffraction pattern of your sample to a database containing reference patterns in order to identify the phases which are present. Single as well as multiple phases can be identified based on both peak data and raw (profile) data.