How to use b3lyp and aug-cc-pvdz together


#1

Dear users,

How can I use the B3LYP in combination with the aug-cc-pvdz basis in the input file to optimize molecular geometry and to calculate dipole moments, frequencies, electrostatic potential surface and polarizabilities?

Thanks in advance.


#2

Psi4 does have a manual. Please look there first and let us know what you don’t understand after that.