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1、Exploring Chemistry with Electronic Structure MethodSecond EdithionJames B. ForesmanAeleen FrischGaussian, IncPittsburgh, PA2002 年 9 月 25 日第 1 頁(yè) 共 66 頁(yè)目 錄特別聲明 特別聲明........................................................
2、...................................................................................１用 Gaussian 研究化學(xué)問(wèn)題 研究化學(xué)問(wèn)題.............................................................................................................１說(shuō)明
3、............................................................................................................................................１前言.............................................................................
4、.................................................................1運(yùn)行 Gaussian..............................................................................................................................2Unix/Linux 平臺(tái)...
5、................................................................................................................2Windows 平臺(tái) ................................................................................................
6、......................2輸出文件...............................................................................................................................2第一章 第一章 計(jì)算模型 計(jì)算模型................................................
7、...............................................................................41.1 計(jì)算化學(xué)概述.......................................................................................................................4分子力學(xué)理論....
8、...................................................................................................................4電子結(jié)構(gòu)理論..................................................................................................
9、.....................4密度泛函(Density Functional Methods) ..............................................................................41.2 化學(xué)模型(Model Chemistries) ..........................................................
10、...................................5定義化學(xué)模型.......................................................................................................................5模型的組合.....................................................
11、......................................................................5第二章 第二章 單點(diǎn)能計(jì)算 單點(diǎn)能計(jì)算...........................................................................................................................62.1 能量
12、計(jì)算設(shè)置.......................................................................................................................6路徑..............................................................................................
13、.........................................6計(jì)算的名稱...........................................................................................................................6分子結(jié)構(gòu).............................................
14、..................................................................................6多步計(jì)算...............................................................................................................................72.3 輸
15、出文件中的信息...............................................................................................................7標(biāo)準(zhǔn)幾何坐標(biāo)。..............................................................................................
16、.....................7能量.......................................................................................................................................7分子軌道和軌道能級(jí)...................................................
17、........................................................7電荷分布...............................................................................................................................7偶極矩和多極矩........................
18、...........................................................................................7CPU 時(shí)間和其他..................................................................................................................72.4
19、核磁計(jì)算................................................................................................................................8第三章 第三章 幾何優(yōu)化 幾何優(yōu)化......................................................................
20、.......................................................103.1 勢(shì)能面.................................................................................................................................103.2 尋找極小值................
21、.........................................................................................................10收斂標(biāo)準(zhǔn).............................................................................................................
22、................10幾何優(yōu)化的輸入.................................................................................................................11檢查優(yōu)化輸出文件........................................................................
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