IQmol has this nice feature for the .fchk files of TDDFT calculations where you can visualize the NTOs in addition to the canonical orbitals. Is it / could it be possible to do this with Avogadro?
TDDFT_H2O.fchk (15.4 KB)
It’s possible - I can see things like this in the fchk file:
Alpha NTO coefficients R N= 28
-1.59365725E-13 7.18809215E-13 -6.07318111E-01 9.88355909E-17 7.87324239E-13
And I can see that there are three transitions in that fchk .. but I’d need to know a bit about how Q-Chem stores the NTO coefficients.
I can try to figure it out later this week.
Alright I think this is how it goes with the NTOs. I’m using a simpler example to figure it out: Ne in a Def2-SVP basis without the d-functions.
$basis
Ne 0
S 5 1.00
3598.9736625 -0.53259297003D-02
541.32073112 -0.39817417969D-01
122.90450062 -0.17914358188
34.216617022 -0.46893582977
10.650584124 -0.44782537577
S 1 1.00
1.3545953960 1.0000000
S 1 1.00
0.41919362639 1.0000000
P 3 1.00
28.424053785 -0.46031944795D-01
6.2822510953 -0.23993183041
1.6978715079 -0.50871724964
P 1 1.00
0.43300700172 1.0000000
****
$end
There’s a total of 9 basis functions: (1s, 2s, 3s, 2p_x, 2p_y, 2p_z, 3p_x, 3p_y, 3p_z). The “Alpha NTO coefficients” store, well, the NTOs in the same way that the “Alpha MO coefficients” stores the MOs. So, for example, here
Number of independent functions I 9
Alpha MO coefficients R N= 81
9.89929317E-01 -3.23964495E-02 1.04041152E-02 1.40784396E-15 2.91849925E-16
-1.40076475E-16 -3.49828678E-17 -2.01783173E-16 3.06879257E-17 3.21130421E-01
6.40255702E-01 4.64017909E-01 -2.49526107E-16 3.29899223E-16 -1.94940559E-16
2.12500234E-16 -1.78535702E-16 9.85801974E-17 3.21322835E-17 4.63777649E-17
7.87473794E-17 -2.46384391E-16 -2.17200672E-18 6.96396188E-01 1.01074833E-16
-4.31934535E-18 -4.55514279E-01 5.26019069E-16 5.61386782E-16 3.93779381E-16
6.96396188E-01 5.89072509E-16 -1.20851592E-16 -4.55514279E-01 1.04653200E-16
1.99353559E-17 5.45680610E-17 -1.30656818E-16 -5.91411744E-17 -2.80768129E-16
-6.96396188E-01 2.90110295E-18 -3.07121653E-16 4.55514279E-01 3.39576746E-18
-3.29074047E-01 -1.60950031E+00 1.57451026E+00 -2.24612639E-16 7.65878350E-16
1.60601782E-17 -1.98623864E-16 9.06692893E-16 -1.18720261E-17 -4.33036677E-18
-5.41080747E-18 -6.15206897E-18 -3.24653900E-17 2.91680260E-18 9.06742105E-01
1.43223382E-17 1.01203706E-17 1.04864467E+00 9.38043456E-17 3.30790974E-16
-2.81221566E-16 9.06742105E-01 2.30891270E-15 -4.08715865E-17 1.04864467E+00
2.05274666E-15 3.85822203E-18 2.79377773E-16 1.37481065E-15 -1.36553825E-15
2.98326830E-15 -9.06742105E-01 -2.51900198E-19 4.06824906E-15 -1.04864467E+00
-6.69536139E-18
the outer loop runs to the MOs (9 in total) and the inner loop runs through the basis functions. Similarly, here,
Alpha NTO coefficients R N= 72
8.21449756E-02 -1.39328275E-04 2.66760990E-03 -9.16669038E-03 6.56641092E-15
6.94001644E-01 5.99595235E-03 -4.30801699E-15 -4.53948002E-01 1.00080444E+00
-1.69749099E-03 3.25005371E-02 7.52392121E-04 9.57645021E-17 -5.69629251E-02
-4.92141342E-04 -7.06977759E-17 3.72595746E-02 2.73363279E-01 6.41072534E-01
4.62987542E-01 6.26057226E-16 1.13722488E-16 1.48466376E-16 -4.02694637E-16
-3.66556381E-17 -1.23092155E-16 -3.62010895E-17 -3.16427476E-16 -1.93695212E-16
-1.26315060E-06 -6.96396188E-01 -1.66842629E-08 8.26229587E-07 4.55514279E-01
1.09132131E-08 -3.29074047E-01 -1.60950031E+00 1.57451026E+00 -3.85865445E-16
-3.07539910E-15 5.10880815E-17 -3.85112275E-16 -3.53573356E-15 2.86376445E-17
1.67345074E-15 8.19321816E-15 -8.03571572E-15 -1.64468424E-06 -9.06742105E-01
-2.17237313E-08 -1.90207265E-06 -1.04864467E+00 -2.51234335E-08 3.53932326E-17
4.53221048E-17 -2.11379602E-18 9.06662822E-01 -1.64482770E-06 1.19905165E-02
1.04855298E+00 -1.90223856E-06 1.38669983E-02 -3.96831805E-18 -1.94869176E-18
-1.00983155E-17 -1.19905165E-02 2.70352791E-11 9.06662822E-01 -1.38669983E-02
3.12662384E-11 1.04855298E+00
the outer loop runs through the NTOs and the inner loop runs through the basis functions. Note that there are only 8 NTOs printed so the size of the array is 9 x 8 = 72. The occupancy of the NTOs is then given in the following section:
Alpha NTO amplitudes R N= 8
0.00000000E+00 -2.19285177E-11 -1.05323865E-08 -2.46943282E-02 -9.99695049E-01
9.99695049E-01 2.46943282E-02 1.05323865E-0
Let me know if this helps!
Here are the files I am using for this example:
Ne.fchk (22.8 KB)
Ne.out (17.9 KB)
It helps. I have to plan a bit, because a bunch of the basis set code makes assumptions about the size of the MO matrix. But this will be useful for also considering multi-reference calculations, etc.