Example of transition structure optimization
Here is an input file (for Gaussian-98) to optimize the structure
of eclipsed ethane as a transition state structure (saddlepoint):
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#RHF/6-31G(d) OPT=(TS,CALCFC) ¬(OPT=(TS, |
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CALCFC) means optimize a TS
calculating force constants) |
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Optimization of eclipsed ethane model |
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0 |
1 |
¬ Charge, multiplicity |
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C |
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C |
1 |
1.500 |
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H |
1 |
1.117 |
2 |
110.7 |
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H |
1 |
1.117 |
2 |
110.7 |
3 |
120. |
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H |
1 |
1.117 |
2 |
110.7 |
3 |
-120. |
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H |
2 |
1.117 |
1 |
110.7 |
3 |
120. |
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H |
2 |
1.117 |
1 |
110.7 |
3 |
-120. |
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H |
2 |
1.117 |
1 |
110.7 |
3 |
0. |