- im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine
in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely recognized GIAO (Gauge Independent Atomic Orbital) approach. The UV-visible spectrum of I-131 was determined for the optimized shape in methanol using computational methods such as TD-DFT (Time-Dependent Density Functional Theory). For the electronic properties in the solvent and gas phases, HOMO-LUMO, absorption wavelengths, and oscillator intensities were measured using the timedependent TD-SCF-B3LYP approach with the 6-311G++(d, p) basis set. Using the same basis, the B3LYP approach is also used to determine the Mullikan charges and the title molecule ESP."
so i tried a lot but all failed, program said 'out of range'
but i found 6-311G(d,p) is possible in this case, may the reason why doesnt work is I-131 (isotope)
please, give me advice
Hi Jinho,
The basis set you used should be 6-311++G(d,p) instead of 6-311G++(d,p). Please try it and see if it works.
Hallo, Jinho!
Gaussian has standard 6-311G basis sets inbuilt for for H - Kr atoms only, i.e. not for iodine. You must use B3LYP/Gen keywords and define basis sets for iodine and for the remaining atoms separately (see the manual).
Best wishes
mb
Martin Breza thank you for your help i change my basis set to CEP-31G and it works
once i try gen but there are a lot of error, i tried with pseudo=read, scf=qc, integral=acc... so just change my basis set
Hello Jinho Jeong
Using hybrid functions can help you. route section: #p opt freq b3lyp/gen
Then specify the functions at the end of the coordinates of the atoms. LANL2DZ function can be suitable for iodine. MolQube Computational Chemistry Institute can help you. Email them. [email protected]
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