I am doing the geometrical optimization of two isomers using a restrictive method. When I enter the command to the Gaussian software the output file show that one of the isomers always is calculated using an unrestrictive method. Could anyone please tell me why this happen?
Hi Daniel,
You can modify the Gaussian input files for restricted method of the calculations by easy steps.
1- Open the Gaussian Job file (.gjf) in 'Notepad' program
2- Find and change the functional
E.g.:- 'm052x' changed to 'Rm052x'
(Add the alphabetic character 'R' in front of the functional)
3- Save the file and continue the calculations
Let me know, it is HELPs
Similar interested method of calculations: http://doi.org/10.1021/jp200980v
-Mani
Hi Manimaran,
I´ve already done this before. The results I got was ¨segmentation fault¨. Thanks anyway
Your molecule "2" has an unpaired electron - that is, it is a doublet electronic state - this requires a UHF (UNrestricted HF) method since there is one alpha-spin electron that cannot be restricted to be in a spatial orbital that is the same as another (beta-spin) electron - I would guess that your molecular formula is wrong (maybe an extra H, but I didn't try to figure that out...) or that the molecule should have a charge (+1/-1) -
Mr. Alpyzar,
In file 2.gjf there is a lack of H at C35 position, comparing with file 4.gjf.
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