Dear Dr. Gadzhiev,

Thank you for showing interest in this regard,

I have attached the particular file which is not converged and showing error.

Please write me if anything is necessary in this connection,

Pritam

Dear Dr. Gadzhiev,

No the geometry optimization was successfully converged. Should I upload the .inp file of that calculation?? 

Thanks

Bye!

PG

Dear,

Please see the attached file...............

P1F_GO: input for geometry optimization(GO)

After successfully coverged the new coordinates of .xyz file are taken and paste into a new file (rest are same as of input file of GO): P1F_Out [this file is not converging properly).

Problem: thefile 'problem' which the calculation have faced.

Thanks,

Bye!

PG

Dear Oleg B. Gadzhiev,

Thank you very much for your communication.

When the second inp, i.e.; P1F_Out.inp is ruuning, it shows error and not successfully converged. Infact the HOMO-LUMO energy is drsatically changed (in error file it shows -0.09eV!!). I have downloaded ORCA3.0.3. But the calculation is running and shows error in running mode( error: SCF not converged).

WIll You please help me in this issue. How to sort out? All I need an Out file with successfully converged. 

Thank You once again for your kind interest and help.

Bye!

PG

Dear Dr Oleg,

Thanks for your kind support.

'Your system is ion-pair system: two cations Me4N+, HF2-, and an anion': its correct absolutely.

Let me try with ur valuable suggestions.

Soon, I will get back to you with results.

Thanks,

Bye!

PG