When converting Turbomole calculations into a molden file (using tm2molden) i have encountered a certain problem that I am not able to solve. When using M2A to generate the .47 file, i have noticed that my open-shell calculation ends up as a closed-shell and when using the NBO7 program with the E2PERT keyword, it gets completely ignored. Could you please guide me in any way possible.
Dear Zorkzou
When converting Turbomole calculations into a molden file (using tm2molden) i have encountered a certain problem that I am not able to solve. When using M2A to generate the .47 file, i have noticed that my open-shell calculation ends up as a closed-shell and when using the NBO7 program with the E2PERT keyword, it gets completely ignored. Could you please guide me in any way possible.
Kind regards SGJ