From NWChem
Viewed 1043 times, With a total of 1 Posts
|
|
|
Just Got Here
Threads 1
Posts 2
|
|
| 3:57:59 PM PDT - Sun, Sep 2nd 2012 |
|
Hi all,
Is there any way to create attachment/detachment plots in NWChem? This is a nice feature in Q-chem which is used with CIS or TDDFT calculations and lets you visualize where an electron is coming from and where it's going to in an optical excitation. It's especially useful when it's not a nice Homo-Lumo transition, but has components from many orbotals. I imagine this would fit into DPLOT somehow if it did exist (or possibly someone has some Python code that can construct it from the MOs)
Thanks,
Josh Vura-Weis
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 152
|
|
| 7:55:14 PM PDT - Sun, Sep 2nd 2012 |
|
Hi Josh,
Are you referring to the transition densities ?
Best,
-Niri
niri.govind@pnl.gov
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
