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UserWiki:Meisam: Difference between revisions
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*:There's no guarantee for that. I'm just searching for local energy minima on potential energy surface. These molecules have a high degree of freedom and I have not enough time to check for all stable geometries and find the most stable one. | *:There's no guarantee for that. I'm just searching for local energy minima on potential energy surface. These molecules have a high degree of freedom and I have not enough time to check for all stable geometries and find the most stable one. | ||
*:I start my B3LYP calculations from the geometry obtained by AM1 method and usually do not check for imaginary vibrational frequencies. | *:I start my B3LYP calculations from the geometry obtained by AM1 method and usually do not check for imaginary vibrational frequencies. | ||
*Can | *Can people use these geometries for their own research? | ||
*:Absolutely! Please read the terms of use for [https://creativecommons.org/licenses/by-sa/4.0/ CC-BY-SA-4.0 license]. | *:Absolutely! Please read the terms of use for [https://creativecommons.org/licenses/by-sa/4.0/ CC-BY-SA-4.0 license]. | ||
*:Also keep in mind that B3LYP implementation of Gaussian (VWN functional part) may be different from the one you are going to use in other computational packages. | *:Also keep in mind that B3LYP implementation of Gaussian (VWN functional part) may be different from the one you are going to use in other computational packages. | ||
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*Which basis set I am using? | *Which basis set I am using? | ||
*:Unless stated otherwise: | *:Unless stated otherwise: | ||
*:6-31G** | *:Polarized split-valence Pople-style Gaussian basis set 6-31G** | ||
*What are my convergence criteria? | *What are my convergence criteria? | ||
*:Unless stated otherwise: | *:Unless stated otherwise: | ||
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*:Maximum Displacement: 0.001800 | *:Maximum Displacement: 0.001800 | ||
*:RMS Displacement: 0.001200 | *:RMS Displacement: 0.001200 | ||
*Why I am not using more accurate method (larger basis set, other XC-functionals, solvents effect, multireference methods, etc.) for my calculations? | |||
*:Accurate calculations need lots of extra computation power which currently I don't have. | |||
==My works== | ==My works== | ||
[[File:4AcoMET-UAM1.png|thumb|[[4-AcO-MET]]]] | [[File:4AcoMET-UAM1.png|thumb|[[4-AcO-MET]]]] | ||