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
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類別生化統計分析軟體
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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）。
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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.
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