IRC DELTA0: Difference between revisions
(Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG...") |
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{{DISPLAYTITLE:IRC_DELTA0}} | {{DISPLAYTITLE:IRC_DELTA0}} | ||
{{TAGDEF| | {{TAGDEF|IRC_DELTA0|real | 0.0015}} | ||
Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation. | Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation. | ||
Revision as of 10:17, 6 November 2023
IRC_DELTA0 = real
Default: IRC_DELTA0 = 0.0015
Description: IRC_DELTA0 defines the tolerance factor in Å used in the IRC calculations. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation.