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1、Q-CHEM特色和使用特色和使用特色和使用特色和使用于建国5/7-9, XiAn, CHINAOutline Why Q-ChemFunctionality of Q-Chem3.2Some comparisons between Q-Chemresults and othersFunctionality of Q-Chem 3.21. 基态自洽场方法 Hartree-Fock DFT 线性标度方法2. 电子相关计算方法 MP微扰方法 局域 MP2方法 偶合簇方法 （CC） QCISD、QCISD（T）、 QCISD（2） 优化轨道偶合簇方法3. 激发态方法 CIS方法 TDDFT 偶合簇激发
2、态方法4. 性质分析 平衡几何构型和过渡态的自动优化 振动光谱分析 NMR屏蔽张量计算 自然键轨道分析 动量密度计算 分子中的原子分析 各种溶剂模型 相关能校正 分子间相互作用分析5. QM/MM计算 同CHARMM程序连接 ONIUMFunctionality of Q-Chem 3.2Functionality of Q-Chem 3.2Functionality of Q-Chem 3.2Functionality of Q-Chem 3.2Prominence of Q-Chem 3.21.Fast DFT calculations2.Fast and variable MP2 mod
3、ules3.More correlation and excited states calculating modules4.New and precise Solution Module, SM85.QM/MM functions Fast and variable MP2 modulesAnthracene (C14H10) 6-31G* (260 basis functions)Q-Chem3.2 G03MP2 E(au) -537.9140705288 -537.84214031359CPU(s) 492.00 1106.0Force CPU(s) 1736.57 3682.0Loca
4、l MP2TRIM MP2 -537.9070781645DIM MP2 -537.7620569535CPU(s) 420.86Conclusions:1. Q-Chem is MUCH faster that G03 in MP2 calculations!2. Local MP2 is little bit faster than MP2 with Q-Chem 3.2.Fast and variable MP2 modulesNaphthalene (C10H8) cc-pvtz (412 basis functions)Q-Chem3.2ForceHF(au) -383.470372
5、0801CPU(s) 1652.47 5622.13MP2MP2(au) -385.1996602606 CPU(s) 6225.78 34905.58Local MP2TRIM MP2 -385.1910355625 DIM MP2 -385.0349311494 CPU(s) 4169.17Fast and variable MP2 modulesNaphthalene (C10H8) cc-pvtz（RIMP2-cc-pvtz）(412 basis functions)Q-Chem3.2ForceHF(au) -383.4703720801 CPU(s) 1664.45RIMP2(au)
6、 -385.1994283938 CPU(s) 1793.64 11783.16 SOSMP2 -385.1598558441CPU(s) 1791.42MOSMP2 -384.7699749755CPU(s) 1808.97 11626.75 RIMP2, SOSMP2 and MOSMP2 in Q-Chem can reach HF speed in spcalculations!SolvationQ-Chem v3.2 supported several Solvent calculating modules:SM8OnsagerChemSolSVPSolvationHow good
7、is the SM8?SolvationHow good is the SM8?SM8 reference:AleksandrV. Marenich, Ryan M. Olson, Casey P. Kelly, Christopher J. Cramer,* andDonald G. Truhlar*, “Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges”, J. Chem. Theory Comput. 2
8、007, 3, 2011-2033QM/MM CalculationsQM partMM partQM/MM CalculationsQM/MM CalculationsQM/MM CalculationsQM/MM CalculationsQM/MM CalculationsQM/MM CalculationsQM/MM CalculationsQM/MM, JANUS, CH3CH2CH2OHBuild the structure using SimuGUIQM/MM, JANUS, CH3CH2CH2OHMake the input file as following:$commentJ
9、ANUS (B3LYP/6-31G* and CHARMM) calculation, CH3-CH2-CH2-OH$end$molecule0 1H 2.718389 -.562114 -.017129 1C 1.897351 .162470 .022304 27H 1.990860 .719423 .962720 1H 2.042772 .873439 -.800288 1C .537586 -.536469 -.081363 26H .435743 -1.266310 .736293 1H .471743 -1.105916 -1.016946 1C -.639342 .438825 -
10、.024882 26H -.571490 1.156042 -.850898 1H -.600233 1.022020 .911235 1O -1.902602 -.197282 -.181728 76H -2.023054 -.799333 .569479 8$endAtomic types on CHARMM Force FieldQM/MM, JANUS, CH3CH2CH2OHMake the input file as following:$remjobtype opt!ideriv0qm_mm_interfacejanusexchange b3lypBasis=6-31G*xc_g
11、rid1force_fieldcharmm27$end$qm_atoms8 9 10 11 12$end$nuclear_charges5 0.820$endJANUS interfaceCHARMM Force fieldQM atoms (-CH2OH)QM/MM, JANUS, CH3CH2CH2OHOptimization Cycle: 6Coordinates (Angstroms)ATOM X Y Z1 H 2.717982 -0.591517 -0.0259592 C 1.905992 0.164349 0.0211903 H 1.992342 0.720955 0.978240
12、4 H 2.038439 0.880846 -0.8170635 C 0.534080 -0.513189 -0.0757616 H 0.425657 -1.244486 0.7609017 H 0.471056 -1.082589 -1.0354418 C -0.658355 0.444873 -0.0239259 H -0.554117 1.141074 -0.85955210 H -0.599559 0.999398 0.92357811 O -1.890414 -0.223065 -0.19434612 H -2.025379 -0.791854 0.576936Point Group
13、: c1 Number of degrees of freedom: 30Energy is -115.294462797Optimized geometry祖国母亲啊 , 您的儿子参如了战斗 。这斗争对他来说 , 只有殉难 , 只有牺牲 ！波兰诗人 、革命家密茨凯维支 （Adam Mickiewicz，1798 1855)How to Run Q-CHEM?Q-Chem3.2-A Comprehensive AbInitioQuantum Chemistry Package. (Q-Chem)QUI A Job Generator Interface. (Q-Chem)Simu-Q 1.0A
14、 Graphic Molecular Builder and Property Viewer. (GS)Software You NeedThree SoftwareQ-Chem3.2Simu-Q 1.0 QUIThey can work together!Start Working on Q-Chem3.2:Unpack the Q-chem 3.2 package. The QChem directory should have the following files/directories:You need a Q-Chem license:1. In DOS window, run qcprerun.exeon .qc3201exe:2. Send the output info to licenseq-:hostname = 977D54C81824462sid = 4B808080033. You will receive a license file from Q-Chem v
