Hello everyone,I want to use Dmol3 to calculate the HOMO, LUMO and DOS of phenol. However, the values of HOMO and LUMO don't correspond to DOS. Can you help me? Thanks!
Hello everyone,I want to use Dmol3 to calculate the HOMO, LUMO and DOS of phenol. However, the values of HOMO and LUMO don't correspond to DOS. Can you help me? Thanks!