Thanks for the interesting message.

good luck and best wishes!

Ionel Haiduc

]]>Greetings to you. I did the TS search in the gas phase using the b3lyp/6-311++g(d,p) level of theory along with opt=(ts,Calcfc,noeigen) keyword and got one imaginary frequency. Now the same geometry runs with the solvent phase using the scrf=(solvent=water) keyword the activation energy is 2 k/cal higher than the gas phase. Can you please help me to sort out this problem? or please suggest using any specific keyword to reduce the energy barrier in the solvent phase. Looking forward to your valuable response. Thanks in advance. ]]>

I would appreciate it if you could explain to me how to define a 1.2 M hydrochloric solution in the scrf framework of gaussian16.

wait for your kind response.

Regards ]]>

Using tddft gaussian, I am investigating the photochemical reactions. The aromatic compound is created through isomerization, cyclization, and finally oxidation. I started out by using the DFT approach to investigate the mechanism at the m062x/6311g (d,p) level of theory. I now want to use tddft to verify the same result. Please advise me on how to draw an energy profile diagram that includes conical intersections as well as how to locate the conical intersection and transition state. ]]>

Regards ]]>

I tried to obtain NTOs using the method you mentioned and my calculation ran successfully. The obtained log file also contains the occupation number of occupied and unoccupied orbitals in ascending order but when I visualise any of the HOMO and LUMO i am still getting the energy in fron of them and not their occupation number. So i am not able to find out that the maximum occupation no. given in log file belongs which HOMO/LUMO. Please tell me what to do. ]]>

I have another question about HOMO and LUMO for openshell molecules. Let say I am interested to calculate the gap, what HOMO and LUMO would I take into consideration to do so since in the output we have the alpha and beta results?

Thank you

Benoit

]]>I would like to ask you about the way to calculate the surface area of a given molecule . Could you tell me how to get it using Gaussian, please?

Regards,

Benoit ]]>

I am runnunig SP energy calculations on ruthenocene with external basis set functions (LANL2DZ) and they are doing well up to some point at which the job terminates because of the following error:

IErr= 2 Err= 1.74D-10 NSaved= 2 NIter= 3000 NITot= 3001. DSDGMF failed for ItDFit. Error termination via Lnk1e in C:\G16W\l502.exe

The key words I use are the following:

#p pbepbe/genecp/svpfit gfinput gfprint pop=full pseudo=read

I tried to add SCF(XQC) in the key words, but it did not help, unfortunately, and the severe error 2070 occured again.

I would be very grateful for any help or tips.

Kind regards,

Iwona ]]>