New answers tagged software
3
You can reorder the Z-matrix with a free program like Molden. For example open the molecule in Molden and press the ZMat editor. From there you should see a button that says reorder Z-matrix. Click the atoms one by one, making sure to select the HCH atoms sequentially so they have an explicit angle. Dummy atoms are another good option.
3
SDD is a basis set description, which uses Stuttgart/Dresden ECPs. They are readily available for download at the BSE, but also via Univ. Köln. And they are pretty easy to pick out. See the Pseudo keyword for what is Gaussian 16 is using currently, which should be the same for 09. At least in the BSE there hasn't been an update to the S/D ECPs since their ...
6
The implementations of MNDO, AM1, and PM3 along with PM6 and PM7 in MOPAC include Sr and Ba, but not Ra. MOPAC is free for academic use, but modern versions of it are not open source. Most of these models have an open-source implementation in SPARROW (GitHub). An entirely different class of semiempirical models (GFNx) is available in the open-source XTB code ...
3
There is still the old WINDNMR programme developed by Hans Reich: https://www.chem.wisc.edu/areas/reich/plt/windnmr.htm which apparently should still work on modern versions of Windows.
It is not quite as sophisticated as Spinach, but if all you want is a 1D spectrum with various multiplets, then it is probably good enough.
If you have the computational ...
Top 50 recent answers are included
