Molden file from QChem does not display the orbitals

General Discussion
1

I am at a loss as to why this .molden file I generated with QChem is not displaying the MOs. I tried to compare it with one I generated from CFour that does display the MOs and I cannot see what is different in their formatting. (I deleted all the MOs but the first for debugging)

CFour.molden (48.3 KB)

QChem.molden (3.2 KB)

2

I think it’s because the QChem file has “Occup = 1.0” instead of “Occup=” and since we split on spaces, it’s a different number of items in the list.

Can you send me the whole file? I think the problem is that

3

QChem.molden (12.8 KB)

Sure thing, here is the original, original file.

4

This is the reason. I went through with a debugger and hit line 229 in molden.cpp, then stepping into the lexical cast operation it is getting stream = "=" because on line 229 it’s pulling

m_electrons += Core::lexicalCast<int>(list[1]).value_or(0);

which gets the second item in the list. Maybe it could be switched to use std::vector::back to get the last item?

Edit: Also, getting rid of the space fixes it :slight_smile:

5

It also seems that the orbital angular momentum of the basis functions needs to be in lower case for that original one to work for me.

6

This does seem to be true as well. All of the comparisons are against lowercase letters in the source. It should probably be changed to use std::lower with std::transform

std::transform(shell.begin(), shell.end(), shell.begin(), tolower);

I’ll try to get to that tonight along with the spacing issue.