I've started transition state calculation (hydride shift-glucose isomerization) using water as dielectric medium at 350K. For this calculation I'm using split basis set (diffusion function basis set - 6-311++g(d) for C H O Si and LANL2DZ for Ti) with DFT (B3LYP) level. Total no. of atoms in the system is 55. But the calculation terminates with an error " Consistency failure #1 in Separa.
Error termination via Lnk1e in /usr/local/g09_b01/g09/l301.exe "
I tried with simple 6-31g(d) it works fine, but whenever replaced with diffusion function it gives the above error. Even it gives the same error for optimization of simple structure.
Mr. Bk,
Most probably you make somewhere error taking the diffuse and/or polarization functions from other basis sets to LANL2DZ.
Please pay attention on the following Schaefer III's paper exactly utilizing your theoretical level:
1. A. Timoshkin,A. Suvorov,H. Bettinger, H. Schaefer III, J. Am. Chem. Soc. 1999, 121, 5687-5699.
It would be not give any arror messages. Please find a fast calculatiopn on the small molecular example SiH4:
Ground to excited state transition densities written to RWF 633
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A" 10.1389 eV 122.28 nm f=0.0000
3 -> 5 0.50114
4 -> 6 -0.49916
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A" 10.1427 eV 122.24 nm f=0.0000
2 -> 5 0.50012
4 -> 7 -0.50018
Excited State 3: Singlet-A' 10.1454 eV 122.21 nm f=0.0000
2 -> 6 0.50091
3 -> 7 -0.49939
Thank you Bojidarka Ivanova and Oleg Gadzhiev your useful informations...
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