From NWChem
You are viewing a single post from the thread title above
|
|
|
Clicked A Few Times
Threads 5
Posts 13
|
|
| 7:14:27 AM PDT - Mon, Jun 2nd 2014 |
|
Hello NWChem community,
I am attempting to estimate HOMO-LUMO gaps (and UV absorption wavelength) with NWChem.
However, the module does not print HOMO-LUMO after the SCF cycle (for example, MP2, DFT, and CCSD(T) on H2 molecule).
How can I get NWChem to print out the HOMO-LUMO gap post-Hartree Fock energy for H2?
Also,is there a way for NWChem to print out whether HOMO-LUMO is sigma-sigma* or pi-pi* or anything like that?
Here is my input (last line modified for CCSD or SCF)
Quote:hhg echo
start molecule
title "Cytosine optimization"
charge 0
geometry units angstroms print xyz autosym
H 0.0 0.0 0.0
H 0.0 0.0 0.74
end
basis
* library aug-cc-pVQZ
end
scratch_dir scratch
ccsd
nodisk
end
dft
noio
direct
xc ssb-d
end
task dft energy |
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
