From NWChem
You are viewing a single post from the thread title above
-
Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Regular
Threads 1
Posts 185
|
|
| 1:37:03 PM PDT - Fri, Aug 31st 2012 |
|
Hi Julien,
I think you want to use the "noscf" keyword when constructing the dimer wavefunctions (see below). This gets around the issues related to the code thinking that the SCF did not converge.
set geometry AntDimer
charge 1
scf
nopen 1
print "initial vector analysis"
uhf
vectors input fragment Ant1_N.mo Ant2_P.mo output Ant1_N_Ant2_P.mo
noscf
print mulliken
end
task scf
set geometry AntDimer
charge 1
scf
nopen 1
print "initial vector analysis"
uhf
vectors input fragment Ant1_P.mo Ant2_N.mo output Ant1_P_Ant2_N.mo
noscf
print mulliken
end
task scf
Having said that I did have trouble getting something reasonable out of your test case. Essentially I got only 0 for the electron transfer coupling energy. So I am not sure whether you would expect that or not.
Best wishes, Huub
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
