科學4 asked in 科學其他:科學 · 10 years ago

可做 第一原理模擬 分子模擬 的科學軟體 有哪些??

可做 第一原理模擬研究 或 分子模擬研究 的數值分析軟體 有哪些??

目的是為了 讓物理學研究者 做各種物理微觀系統研究 的程式環境!! 有哪些??

Update:

小白 ( 大師 1 級 ) 大大

您太棒了!! 因為我要的就是 從頭計算(ab initio) 的軟體

但是 我卻一時都想不出 該怎麼詮釋 結果有人懂我的意思!! 實在太高興了!!!

2 Answers

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  • 小白
    Lv 7
    10 years ago
    Favorite Answer

    利用ab initio方法的計算化學軟體有:

     

    GAUSSIAN

    GAUSSIAN 是一個量子化學軟體包,它是目前應用最廣泛的計算化學軟體之一,其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫,其名稱來自於波普在軟體中所使用的高斯型基組。使用高斯型基組是波普為簡化計算過程縮短計算時間所引入的一項重要近似。Gaussian軟體的出現降低了量子化學計算的門檻,使得從頭計算(ab initio)方法可以廣泛使用,從而極大地推動了其在方法學上的進展。

     

    JAGUAR

    JAGUAR is an ab initio quantum chemistry package for both gas and solution phase calculations, with strength in treating metal-containing systems. It is commercial software marketed by the company Schrödinger Inc.

     

    PQS

    PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions.

     

    VASP

    The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using either Vanderbilt pseudopotentials, or the Projector Augmented Wave Method, and a plane wave basis set.

     

    SPARTAN

    SPARTAN is a molecular modelling and computational chemistry application from Wavefunction, Inc. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional theory methods, post-Hartree-Fock methods, and thermochemical recipes including T1.

     

    PSI

    PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). It performs high-accuracy quantum computations on small to medium-sized molecules.

     

    ABINIT

    http://en.wikipedia.org/wiki/ABINIT

     

    SIESTA

    http://en.wikipedia.org/wiki/SIESTA_(computer_prog...

     

  • 10 years ago

    小白 ( 大師 1 級 ) 大大

    您太棒了!! 因為我要的就是 從頭計算(ab initio) 的軟體

    但是 我卻一時都想不出 該怎麼詮釋 結果有人懂我的意思!! 實在太高興了!!!

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