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minmin_0082003金虫 (正式写手)
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[交流]
【求助】使用QST2做TS，输入命令什么格式？
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谢谢 以前没有做过，怎么做都错 [ Last edited by yjcmwgk on 2009-11-29 at 17:26 ] |
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erylingjet
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the title and molecule specification sections for both reactant and product structures are required as input as usual. The remaining M-2 points on the path are then generated by linear interpolation between the reactant and product input structures. The highest energy structure becomes the initial guess for the transition structure. At each step in the path relaxation, the highest point at each step is optimized toward the transition structure. |
2楼2009-03-06 09:10:44
erylingjet
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Note that each molecule specification is preceded by its own title section (and separating blank line). If the ModRedundant option is specified, then each molecule specification is followed by any desired modifications to the redundant internal coordinates. Gaussian will automatically generate a starting structure for the transition structure midway between the reactant and product structures, and then perform an optimization to a first-order saddle point |
3楼2009-03-06 09:17:59
erylingjet
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# opt=qst2 b3lyp/6-311g(d) transition 0 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 C 1 B4 3 A3 4 D2 H 5 B5 1 A4 3 D3 H 5 B6 1 A5 3 D4 H 5 B7 1 A6 3 D5 B1 1.10060103 B2 1.10060084 B3 1.10060084 B4 1.55178600 B5 1.10060103 B6 1.10060084 B7 1.10060084 A1 108.17152244 A2 108.17150482 A3 110.74159338 A4 110.74158963 A5 110.74159338 A6 110.74159338 D1 116.94906674 D2 121.52546326 D3 -59.99999345 D4 60.00001310 D5 180.00000000 1 2 1.0 3 1.0 4 1.0 5 1.0 2 3 4 5 6 1.0 7 1.0 8 1.0 6 7 8 0 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 C 1 B4 2 A3 3 D2 H 5 B5 1 A4 2 D3 H 5 B6 1 A5 2 D4 H 5 B7 1 A6 4 D5 B1 1.08338810 B2 1.08338810 B3 0.93307817 B4 1.33124400 B5 1.08338810 B6 1.08338810 B7 0.88168419 A1 116.07484655 A2 167.67037772 A3 121.96257673 A4 121.96257673 A5 121.96257673 A6 71.89320342 D1 12.97587364 D2 180.00000000 D3 180.00000000 D4 0.00000000 D5 3.10576433 1 2 1.0 3 1.0 5 2.0 2 3 4 8 1.0 5 6 1.0 7 1.0 6 7 8 |
4楼2009-03-06 09:19:26
erylingjet
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5楼2009-03-06 09:20:07
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