Dear Sanjukta Zamindar,

To reach your purpose I have prepared an Orca input file (it is presented at the end of this message) regarding a given molecular system including H, C,N and O atoms. Using the given format, def2-SVP and def2-TZVP basis sets would be employed for, respectively, H and C and, N and O atoms as you would like. This input file has been ran without any problem with Orca 5.0.3.

I hope this file helps you.

Best,

Saeed

! BLYP D3 def2-SVP def2/J noautostart miniprint nopop

%maxcore 6000

%pal nprocs 8 end

* xyz 0 1

C 0.87401570 0.00787402 0.00000000

C 2.66833170 1.39524102 0.00000000

C 1.51426570 2.15134002 -0.00008900

O 0.39476370 1.31855102 -0.00022200 newGTO "def2-TZVP" end

H 0.10036970 -0.75333098 -0.00001100

H 3.69491870 1.74873902 -0.00000400

H 1.28480970 3.21220202 -0.00013900

N 2.25359770 0.00787402 0.00000000 newGTO "def2-TZVP" end

*

At the beginning of the output file, you can find:

---- Orbital basis set information -----

Your calculation utilizes the basis: def2-SVP

F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

The basis set includes atom-specific modifications.

Your calculation utilizes the basis: def2-TZVP

F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----

Your calculation utilizes the auxiliary basis: def2/J

F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

Respected Saeedreza Emamian Sir,

Thank you for your kind suggestion.