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- Rydberg spectral properties of endohedrally confined Na atoms obtained by B-spline basis set[J]. 引用該論文 張現周;馬明江;馬淑紅;賈英賓;焦照勇.
- Warning: Cholesky decomposition of the overlap matrix failed - possible linear dependencies in the basis set. 計算energy時(shí)總報這樣的錯誤 這是怎么回事呢 請高...
- Using this base set of offerings,developers can build other functions on top of them. 利用這個(gè)基礎的功能集，開(kāi)發(fā)人員可以在它們的上面編制其他的功能。
- Provides a base set of functionality for classes involved in parsing ASP.NET page requests and server controls. 為在分析ASP.;NET頁(yè)請求和服務(wù)器控件過(guò)程中涉及的類(lèi)提供一組基本功能。
- Provides the Page class and the UserControl class with a base set of functionality. 為Page類(lèi)和UserControl類(lèi)提供一組基本功能。
- The base set of classes required to run Java applications are the runtime Java classes, or the Java API. Java運行時(shí)類(lèi)或Java API是運行Java應用程序所需的一組基類(lèi)。
- The Microsoft.NET Framework includes a base set of classes that provides an implementation of the XML Document Object Model (DOM). Microsoft.;NET Framework包括提供XML文檔對象模型(DOM)實(shí)現的類(lèi)的基本集合。
- Describes how to start with a base set of permissions and add the permissions required by your application one at a time. 介紹如何從基本權限集開(kāi)始操作,逐項添加應用程序所需的權限。
- In addition, the choice of the finite basis set enhances the calculation efficiency to some extent, especially for simulating the PES associated with many potential surfaces. 另外，可以根據實(shí)際情況選擇一定個(gè)數的基矢和格點(diǎn)，在一定程度上提高了計算效率，特別是在計算模擬具有多個(gè)勢能面參與的光電子能譜時(shí)，其優(yōu)越性是顯而易見(jiàn)的。
- The equilibrium configuration, potential energy and population of (BeO)~+ and (Be_2O)~+ ions have been calculated by quantum chemical ab initio method with STO-3G basis set. 本文用量子化學(xué)從頭計算方法對Be~+、(BeO)~+及(BeO_2)~+等含鈹一價(jià)正離子作了計算和研究。
- Thegeometry structures of six selected model systems 2,6-dithienyl acene oligomer(nDTA,n=0-5)are optimized by means of DFT methods with B3LYP functional at 6-31G* basis set level. 應用密度泛函理論B3LYP方法在6-31G(d)基組水平上計算了系列2,6-二噻吩基并苯齊聚物(nDTA,n=0-5)。
- The optimized geometries and electronic structures of pyridopyrimidines derivatives were calculated by the DFT method of quantum chemistry at B3LYP/6-31G basis set levels. 采用量子化學(xué)密度泛函理論(DFT)方法,在B3LYP/6-31G*基組水平上對吡啶并嘧啶類(lèi)衍生物進(jìn)行了幾何構型優(yōu)化和電子結構計算。
- The optimized geometries, vibrational force fields and infrared intensities of trans and cis forms of ClC(O)NCS were calculated by density functional theory (DFT) method with 6 31G * basis set. 采用密度泛函理論 DFT( B3LYP)方法 ;以 6-31 G* 為基組對 Cl C( O) NCS的反式和順式兩種構型的幾何結構、振動(dòng)諧性力場(chǎng)和紅外光譜進(jìn)行了研究 .
- Comparing the result from the above-mentioned three basis sets, the basis set cc-PVTZ is the best suitable for the energy calculation of AlH. 通過(guò)對三個(gè)基組的計算結果與實(shí)驗結果的比較,得到cc PVTZ基組是三個(gè)基組中最優(yōu)基組的結論。
- The weight of midship section structure for large crude oil carrier is minimized based on DNV rules. 摘要基于DNV規范對大型油船中剖面結構進(jìn)行了優(yōu)化設計。
- The singlet potential energy surface for the CSO 2 system was investigated at the hybrid density functional B3LYP and CCSD(T) (single point) levels with 6 311G ** basis set in order to clarify the reaction mechanism of the radical CS with oxygen. 在B3LYP/6 3 11G 水平上計算出了各物種的優(yōu)化構型、振動(dòng)頻率和零點(diǎn)振動(dòng)能 (ZPVE) .;各物種的總能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 給出;并對總能量進(jìn)行了零點(diǎn)能校正
- We stayed with friends, so our expenses were minimal. 我們住在朋友家，所以我們的花費很小。
- The energies, equilibrium geometries and harmonic frequenies of these three electronic states have been calculated and compared using the methods of UHF, CID, UCISD and QCISD with the basis set 6-311G??. 計算并比較了在6－311G?基集合，UHF、CID、UCISD和QCISD水平下N2分子上述三個(gè)電子態(tài)的平衡結構和諧振頻率；
- The equilibrium structure and dissociation energy of TF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311++G** and cc-pvdz basis set. 電子相關(guān)耦合族方法CCSD(T)和QCISD(T)以及基組6-311++G**和cc-pvdz是目前最可靠的單參考組態(tài)方法。 利用其對TF分子的基態(tài)進(jìn)行優(yōu)化計算;使優(yōu)化的平衡間距分別為0.;091 599 872 nm;0
- Yap Base Settings Yap has a limited amount of supplies so the port, airfield and fortifications will not be expanded. 基地設置Yap的補給有限所以他的機場(chǎng)港口和堡壘都不能擴大。
