Phase of NTO from hole.cube and elec.cube

Questions
#1

Hi, I calculated NTO and got hole.cube and elec.cube. But when I visualized them, the their phase does not appear. It’s like density.
How can I get the phase information of NTO ? The input is following.
Many thanks,

$molecule
0 1
C -1.64475700 0.27638500 0.11540100
C -1.61196100 -1.07266400 0.01776100
N -0.44494800 -1.75592600 -0.23209800
C 0.79255200 -1.13313100 -0.40451600
N 0.72215600 0.24599100 -0.29871600
C -0.41396500 1.04797700 -0.04634700
O -0.30905700 2.26000900 0.01843000
O 1.81397900 -1.75427800 -0.62421100
H -2.56750300 0.81773100 0.31289500
H -2.50219400 -1.69431000 0.13028500
H -0.42955200 -2.76658600 -0.30314000
H 1.60269900 0.74129200 -0.41779300
$end

$rem
basis = 6-311(2+)G*
method = hf
cis_n_roots = 4
cis_singlets = true
cis_triplets = false
state_analysis = true
nto_pairs = 10
MAKE_CUBE_FILES = ntos
CUBEFILE_STATE = 2
$end

$plots
NTO
100 -20 30
100 -20 20
100 -10 10
0 0 1 0
1
$end

#2

Please see examples in the manual for generation of volumetric data using cube files,
https://manual.q-chem.com/latest/sec_cubefiles.html
e.g., example 10.21. If you’re not seeing a phase, it’s probably not a NTO. I’m not 100% certain that NTO cube file printing is compatible with STATE_ANALYSIS = TRUE.

1 Like
#3

Hi, there are two ways to accesss NTOs. You can either turn off state_analysis and do as John says.

Or, if you want to keep state_analysis, then you’d have to go via

$rem
basis = 6-311(2+)G*
method = hf
cis_n_roots = 4
cis_singlets = true
cis_triplets = false
state_analysis = true
nto_pairs = 10
make_cube_files = true
wfa_level = 4
wfa_orb_thresh = 3
$end

following Example 10.9 as taken from 10.2.12 General Excited-State Analysis‣ 10.2 Wave Function Analysis ‣ Chapter 10 Molecular Properties and Analysis ‣ Q-Chem 6.3 User’s Manual

Generally speaking my recommendation is not to use cube files because they just take up huge amounts of space. Personally, I would generate molden files and look at them with Jmol. Alternatively, it also works well to write data to the fchk file and look at with IQmol.

1 Like
#4

Just to follow up: hole.cube is the hole density. So, this is what you get if you sum over the squares of all hole NTOs weighted by their amplitude

1 Like
#5

Thanks ! When STATE_ANALYSIS is FALSE, it works.

#6

Is the situation same for EOM-CCSD case ?

#7

Thanks! It is very helpful.