@Nike Dattani's answer to How to “get my feet wet” in Density Functional Theory by simulating a water molecule using Python recommends SlowQuant. I've used the install instructions for Linux on my MacOS and it seems to work.
Initially the tests failed because
factorial2 has been moved from
scipy.special. I edited
import scipy.special as spe and changing
spe.factorial2 in three places in each file and all tests now pass, and I get the following output:
$ python SlowQuant.py H2O.csv settingExample.csv 0.1089320182800293 INTEGRALS Iter Eel 1 -66.7536308450 -58.7512637840 6.71128773e+01 6.57412977e+00 2 -85.6091201524 -77.6067530914 -1.88554893e+01 6.02202187e+00 7.40515875e-01 3 -86.6677593084 -78.6653922474 -1.05863916e+00 1.07013952e-01 7.40515875e-01 0.006840229034423828 HF 4.0531158447265625e-06 PROPERTIES 2.1457672119140625e-06 Perturbation 2.1457672119140625e-06 QFIT 9.5367431640625e-07 CI 2.1457672119140625e-06 CC 0.1327359676361084 Execution time
So while I've been splashed my feet are not fully wet yet.
Question: What are the next steps to obtaining a 3D distribution of electronic charge in the molecule? This is all new to me.
I have seen Mulliken charges and Löwdin charges mentioned in the properties page of the documentation, perhaps something like this is what I'm after?
But when I added a line at the bottom of the script, I just got an error.
10;;; 1;1.63803684;1.136548823;0.0 8;0.0;-0.143225817;0.0 1;-1.63803684;1.136548823;0.0 Charge;Mulliken;;
Traceback (most recent call last): File "SlowQuant.py", line 95, in <module> results = run(mol, set) File "SlowQuant.py", line 58, in run basis = BS.bassiset(input, set['basisset']) File "/your-name-here/SlowQuant/slowquant/basissets/BasisSet.py", line 195, in bassiset if basisload[j+1,0] == 'FOR' and writecheck == 1: IndexError: index 176 is out of bounds for axis 0 with size 176
Ultimately I hope to draw some imaginary electric field lines myself and that's a challenge and topic of its own, but for right now I just need a way to get charge density per unit volume.