This question can be raised anytime when we use computational chemistry. Why? it is because computational chemisty contains ‘black’ parts of chemistry which probably not yet proofable or clearly correct. Easy example, the transition structure (TS). It is still controvercy whether it is really exist, exactly follows the way that we imagine or not? More than that, still many abundant questions on capability of what the computational chemistry is able to do or not possible to calculate. Read the rest of this entry »
Right or wrong using computational chemistry?
June 13, 2007 at 9:08 pm (Gaussian, Physical chemistry)
Basic FAQ of Gaussian
June 13, 2007 at 2:59 pm (Gaussian)
Thise are some of Gaussian 98 tips that could be useful to start learning the software. In this stage, you are already able to use gaussian technically. This tips and manual is taken from the website of http://www.theorie.physik.uni-muenchen.de/~dahlke/computer/gaussianHowto.html
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1.How to write output file that can be visualized by MOLDEN?
Answer:
Add this line to the beginning of your input file:
#gfinput iop(6/7=3)
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