« previous next »
Pages: [1]   Go Down

Author Topic: change in extended huckel parameters  (Read 2571 times)

0 Members and 1 Guest are viewing this topic.

Offline rose

  • Heavy QuantumATK user
  • ***
  • Posts: 47
  • Country: it
  • Reputation: 0
    • View Profile
change in extended huckel parameters
« on: December 2, 2014, 08:09 »
hi
i would wonder how can i change the intrinsic parameters of extended huckel (i.e. Eion,W1,W2,etc) for new usage of them?
I can not find any option in VNL for that or in the editor.
thanks
Logged

Offline Umberto Martinez

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 479
  • Country: dk
  • Reputation: 26
    • View Profile
Re: change in extended huckel parameters
« Reply #1 on: December 2, 2014, 10:25 »
See Reference Manual in ATK-SE package
and HuckelBasisParameters

for an easy access to these parameters set "show default" in Script details when you save your script from the Scripter/Script Generator
Logged
Pages: [1]   Go Up
« previous next »