Electronic Structures - Chemistry

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8 Method Available in Gaussian_98 HF - Hartree-Fock B3LYP - Density Functional, B3LYP, and more DFT methods also available MP2 - Moller-Plesset Second order MP3 - Moller-Plesset Third order MP4 (SDQ) - Moller-Plesset fourth order (and also includes S, D and Q Excitations MP4 (SDTQ) - Adds triple excitations CISD - Configuration Interaction QCISD - Quatratic CI CCSD - Coupled-cluster method CASSCF - Complete Active Space-SCF Amber, UFF - Molecular Mechanics ZINDO, MNDO, AM1 and more, - Semi-empirical methods: And more… HF- limit Basis Sets Exact Solution Basis Sets Truncation Error Method (CI) Truncation Error Full CI Methods
9 Login: chem430 Passwd: ******* UNIX Tree Structure: Files and Directories cd - change directory: cd directory_name rm - remove command: rm file_name: also: rmdir, rm –I mv - move comman: mv file_name mkdir - make directory: mkdir directory_name cp - copy command: cp file_name_1 file_name_2 ls - list command VI Command mode and Insert mode vi file_name Type i for insert command Use backspace in order to correct mistake :w :w! or :wq :wq! Write or write and quit :q :q! quit dd n delete o Insert line How to submit Jobs 1. Prepare your gaussian Input 2. Put the name of you input file into g98.cmd file 3. llsubmit g98.cmd Water Input : (in /home/chemistry/ch_tch/chem430/h2o_inp) # RHF/6-31G* H20 SIngle Point Calculations 0 1 O H 1 OH H 1 OH 2 A1 OH 0.97 A1 105.0
Page 1 and 2: Our task: To learn how to do ab ini
Page 3 and 4: 3 AO Slater Density Gaussian Slater
Page 5 and 6: 5 B. Double-Zeta and Valence Double
Page 7: 7 diffuse functions are available w
Page 11 and 12: 11 Largest concise Abelian subgroup

Electronic Structures - Chemistry

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