![]() The progress of the geometry optimisation was also monitored during the calculation. The line is heading towards zero, which indicates that the SCF is converging. Complete output file: ĭuring the initial SCF calculation, I ran GaussSum ("Monitor SCF" defaults PhCCCC_gopt_partial.out) to see whether the calculation was converging. ![]() I opened the Settings dialog box, by clicking on File/Settings, and verified that the location of the Gnuplot executable was correct by clicking on the Test button. GaussSum: Worked Example Worked Example DescriptionĪ study of the electronic structure and vibrational spectrum of 1,4-divinyl-benzene (at the B3LYP/STO-3G level of theory) using Gaussian03W. ![]()
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