I am running a TDC calculation on benzene, trying to get the transition density on a grid of points.
My code executes successfully log file, and says it prints a .cube file, but no .cube file is produced (civecs and movecs files exist with the correct names).
However, while this silently fails on benzene, it succeeds on other small molecules like urea and alanine, with the exact same nw file.
dplot
vectors benzene_TDC_29.movecs
civecs benzene_TDC_29.civecs_singlet
root 1
limitxyz
-7.6 6.4 71
-5.8 6.2 61
-9.2 5.2 72
gaussian
output benzene_TDC_29_root1.cube
end
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -14.36192 12.09425 71
Y -10.96041 11.71630 61
Z -17.38548 9.82658 72
Total number of grid points = 325872
1-st set of MOs : benzene_TDC_29.movecs
CIVECS file : benzene_TDC_29.civecs_singlet
Output is written to : benzene_TDC_29_root2.cube
Type of picture : CHARGE DENSITY
Format used : Gaussian9x Cube
Spin : TOTAL
The density is computed using all orbitals
The density is computed on the specified grid
Root: 2
*** tmom(2)***: -0.14486905029922717
*** tmom(3)***: 0.24651580880316629
*** tmom(4)***: 5.5080313350135503E-002
max element 6.0011393754093471E-002
Sum of elements = 0.00230
Integration volume = 0.05235
Integrated Charge = 0.00012
Task times cpu: 0.4s wall: 1.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
Also, a separate question:
I wish to calculate the transition density cube manually, to compare with nwchem. To do this, I need to compute the explicit transition orbital function. The debug print command lets me get the coefficients to the atomic orbital functions, so I can use the published expressions for the basis functions to manually compute the AOs. I can then compute the MOs if I have the MOs in terms of the AOs, and then use the transition density matrix and the occupied->virtual transitions for each root to calculate the transition density.
However, I'm having a problem computing the MOs in terms of the AOs. Print debug in tddft prints MO vectors 6-33 of 36 in terms of the atomic orbitals, but doesn't print 1-5 or 34-36. I'm also having problems compiling mov2asc to get them from the .movecs file (undefined reference to ma_init__; libma.a file not produced when compiling tools). What is the best way to get the missing MOs?
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 6 Occ=2.000000D+00 E=-9.932632D+00
MO Center= -2.5D-01, -3.8D-01, -2.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.991232 7 C s
Vector 7 Occ=2.000000D+00 E=-7.975795D-01
MO Center= -2.3D-01, 2.1D-01, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.314196 2 C s 32 0.299189 11 C s
8 0.294147 3 C s 14 0.258416 5 C s
26 0.240243 9 C s 20 0.183374 7 C s
Vector 8 Occ=2.000000D+00 E=-7.043076D-01
MO Center= -2.4D-01, 1.1D-01, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.362863 11 C s 14 0.357271 5 C s
26 -0.334599 9 C s 8 0.321964 3 C s
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