geometry_optimization_and_molecular_orbitals_mos_calculation
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geometry_optimization_and_molecular_orbitals_mos_calculation [2016/03/07 14:26] root created |
geometry_optimization_and_molecular_orbitals_mos_calculation [2016/12/16 07:01] (current) root |
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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 lines, depending 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 a (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 addition, a 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
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