Hello everyone,
I have been trying to use the Q-CHEM new module Oxidation State Localized Orbitals (OSLO). However, after the oxidation state calculation was successfully done, I use the IQmol software to visualize the localized orbitals and then encounter this promblem. The IQmol seemed to support the OSLO fchk file because there is a OSLO module under the canonical molecular orbital module. When i try to view the OSLO, i found that the OSLO was exact same as the canonical molecular orbitals.
I wander what should I do to visualize the new localized orbitals in IQmol? Or is there any visulaization software like VMD etc. could support to view the OSLO orbitals.
Your advice is sincerely appreciate.
Here is my input file:
$molecule
-2 1
Cl -0.00001580 2.28566983 1.68561704
Cl -2.28566983 -0.00001580 1.68561704
Cl 0.00001580 -2.28566983 1.68561704
Cl 2.28566983 0.00001580 1.68561704
Cl -2.28566983 0.00001580 -1.68561704
Cl 0.00001580 2.28566983 -1.68561704
Cl 2.28566983 -0.00001580 -1.68561704
Cl -0.00001580 -2.28566983 -1.68561704
Re -0.00000000 0.00000000 -1.08862096
Re -0.00000000 -0.00000000 1.08862096
$end
$rem
GUI 2
jobtype sp
method pbe0
BASIS def2-svp
DFT_D D3_ZERO
mem_static 2000
oslo 1
$end
$loco
autosad 1
oslo_popanaltype 2
print_level 0
$end