![]() Generally,we start from an optimized structure read in from an checkpoint file. you should do this only if the basis set is consistantĤ.How to compare the influence of different basis sets? #guess=read //careful,guess=read option reads wavefunction from the checkpoint file #QCISD/6-31G(d) //you can also write QCISD chkbasis which reads basis settings from checkpoint file %chk=chkfile //chkfile is the name of the checkpoint file saved previously You must have a checkpoint file to do so. (CARE:the above commands are case sensitive) This tips and manual is taken from the website of ġ.How to write output file that can be visualized by MOLDEN?Īdd this line to the beginning of your input file:Ģ.How to gather output information from the. In this stage, you are already able to use gaussian technically. Thise are some of Gaussian 98 tips that could be useful to start learning the software.
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