Is there a viewer for Q-Chem output that will allow visualization of Q-Chem output that contains ghost atoms? IQmol throws an error (see attached screen shot).
.
Are you trying to run the job through IQmol? I just tried the following input:
$molecule
0 1
@C 1.394697 -0.000000 1.745866
@H 2.481097 0.000000 1.737508
@C 0.697348 1.207843 1.745866
@H 1.240548 2.148693 1.737508
@C -0.697348 1.207843 1.745866
@H -1.240548 2.148693 1.737508
@C -1.394697 0.000000 1.745866
@H -2.481097 0.000000 1.737508
@C -0.697348 -1.207843 1.745866
@H -1.240548 -2.148693 1.737508
@C 0.697348 -1.207843 1.745866
@H 1.240548 -2.148693 1.737508
C 1.394697 -0.000000 -1.745866
H 2.481097 0.000000 -1.737508
C 0.697348 1.207843 -1.745866
H 1.240548 2.148693 -1.737508
C -0.697348 1.207843 -1.745866
H -1.240548 2.148693 -1.737508
C -1.394697 0.000000 -1.745866
H -2.481097 -0.000000 -1.737508
C -0.697348 -1.207843 -1.745866
H -1.240548 -2.148693 -1.737508
C 0.697348 -1.207843 -1.745866
H 1.240548 -2.148693 -1.737508
$end
$rem
method b3lyp
basis 6-31G*
gui 2
$end
which is benzene dimer with ghost atoms for one benzene, and I am able to open the .fchk file in IQmol. Here is the HOMO:
Q-Chem trunk + IQmol v. 2.14.0
Hi John. No, I am trying to open the qchem.out output file in IQmol. I’ll try the fchk file and see if that works.
The fchk file is 5 Gb so I’ll have to do the ‘select the file and then wait’ method to see if it will load.
The fchk file route worked. Sure would be nice if IQmol loaded faster and/or had a progress bar for file loading.
Thanks again for the help.
One of my students reports that large FChk files generated using Q-Chem will load much faster (and can be used to visualize orbitals) with Avogadro, which is also free. Not sure about ghost atoms.
Thanks, John. I’ll give it a shot later. Right now IQmol functionality is OK for my problem.