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geometry_optimization_and_molecular_orbitals_mos_calculation [2016/03/07 14:26]
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geometry_optimization_and_molecular_orbitals_mos_calculation [2016/12/16 07:01] (current)
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   * Firstly, generate a Z-matrix using OpenBabel, Molden, ...\\   * Firstly, generate a Z-matrix using OpenBabel, Molden, ...\\
-  * Then, paste on the beginning of the document ​the next linesdepending on your needs:\\ +  * Then, paste the next lines at the beginning of the document, ​according to your needs:\\ 
-  * NOTE: This is not a Gaussian tutorial; ​just a summary of some inputs.+  * NOTE: This is not a Gaussian tutorial; ​it is only (very brief) ​summary of some input possibilities.
  
   * **GEOMETRY OPTIMIZATION**   * **GEOMETRY OPTIMIZATION**
 ''​%chk=your_file_name''​ \\ ''​%chk=your_file_name''​ \\
-''​%nproc=1'' ​ Number of processor that are going to be used.\\+''​%nproc=1'' ​ Number of processor(s) that are going to be used.\\
 ''#​p B3LYP/​6-311+G(d,​p) opt=Z-matrix scf=tight/​direct scrf=(iefpcm,​solvent=m-xylene)''​ Quantum method and basis set. Use scrf if you want to take into account the solvent effect.\\ ''#​p B3LYP/​6-311+G(d,​p) opt=Z-matrix scf=tight/​direct scrf=(iefpcm,​solvent=m-xylene)''​ Quantum method and basis set. Use scrf if you want to take into account the solvent effect.\\
 ''''​ (space)\\ ''''​ (space)\\
-''​molecule geometry optimization''​ Describe here what are you working on.\\+''​molecule geometry optimization''​ Describe here what you are working on.\\
 ''''​ (space)\\ ''''​ (space)\\
-''​-1 ​  ​1'' ​ Total charge of the quantum system and spin multiplicity (unparired ​electrons = 1; 1 unpaired electron = 2 (singlet); 2 unpaired electrons = 3 (doublet), ...+''​-1 ​  ​1'' ​ Total charge of the quantum system and spin multiplicity (unpaired ​electrons = 1; 1 unpaired electron = 2 (singlet); 2 unpaired electrons = 3 (doublet), ...
 \\ \\
   * **TRANSITION STATE SEEKING**   * **TRANSITION STATE SEEKING**
 ''​%chk=your_file_name''​ \\ ''​%chk=your_file_name''​ \\
-''​%nproc=1'' ​ Number of processor that are going to be used.\\ +''​%nproc=1'' ​ Number of processor(s) that are going to be used.\\ 
-''#​p B3LYP/​6-311+G(d,​p) opt=(TS,​CalcFc,​NoEigenTest) Freq''​ Now, keyword opt has TS as argument. If the TS geometry is unknown, you can use QST2/QST3 instead TS. The former implies that the reactant and final product geometries (in this order) ​have to be specified. The latter ​requieres ​in addition a guess of the TS geometry at the end of the input.\\+''#​p B3LYP/​6-311+G(d,​p) opt=(TS,​CalcFc,​NoEigenTest) Freq''​ Now, keyword opt has TS as the argument. If the TS geometry is unknown, you can use QST2/QST3 instead ​of TS. The former implies that the reactant and final product geometries (in this order) ​need to be specified. The latter ​requires, ​in additiona guess of the TS geometry at the end of the input.\\
 ''''​ (space)\\ ''''​ (space)\\
-''​TS geometry seeking''​ !Describe here what are you working on.\\+''​TS geometry seeking''​ !Describe here what you are working on.\\
 ''''​ (space)\\ ''''​ (space)\\
-''​-1 ​  ​1'' ​ Total charge of the quantum system and spin multiplicity (unparired ​electrons = 1; 1 unpaired electron = 2 (singlet); 2 unpaired electrons = 3 (doublet), ...+''​-1 ​  ​1'' ​ Total charge of the quantum system and spin multiplicity (unpaired ​electrons = 1; 1 unpaired electron = 2 (singlet); 2 unpaired electrons = 3 (doublet), ...
 \\ \\
   * **MOLECULAR ORBITALS (MOs) CALCULATION**   * **MOLECULAR ORBITALS (MOs) CALCULATION**
 ''​%chk=your_file_name''​ \\ ''​%chk=your_file_name''​ \\
-''​%nproc=1'' ​ Number of processor that are going to be used.\\ +''​%nproc=1'' ​ Number of processor(s) that are going to be used.\\ 
-''#​p B3LYP/​6-311+G(d,​p) pop=full iop(6/7=3) GFinput''​ Quantum method and basis set. We specify GFinput because we use to visualize the results ​using Molden.\\+''#​p B3LYP/​6-311+G(d,​p) pop=full iop(6/7=3) GFinput''​ Quantum method and basis set. We specify GFinput because we usually ​visualize the results ​in Molden ​or gmolden.\\
 ''''​ (space)\\ ''''​ (space)\\
-''​1attack MO visualization''​ Describe here what are you working on.\\+''​1attack MO visualization''​ Describe here what you are working on.\\
 ''''​ (space)\\ ''''​ (space)\\
-''​-1 ​  ​1'' ​ Total charge of the quantum system and spin multiplicity (unparired ​electrons = 1; 1 unpaired electron = 2 (singlet); 2 unpaired electrons = 3 (doublet), ...+''​-1 ​  ​1'' ​ Total charge of the quantum system and spin multiplicity (unpaired ​electrons = 1; 1 unpaired electron = 2 (singlet); 2 unpaired electrons = 3 (doublet), ...
 \\ \\
  
geometry_optimization_and_molecular_orbitals_mos_calculation.txt · Last modified: 2016/12/16 07:01 by root