I just started with dalton and facing quite a few challenges in visualizing its output. I tried using Chemcraft, though its showing me some of the results like optimization steps and optimization geometry but apart from this I'm not able to render the molecular orbitals and any other output present in my output file. For the same I'm thinking to switch to Multiwfn , but i don't have any idea on how to convert the dalton output file to wfn format, or if there's a way to generate wfn file using Dalton itself. I'm attaching both mol and dal input for my molecule (substituted with benzene)
.mol file :
BASIS 6-311++G** Benzene using the 6-311++G** Basis set Using automatic symmetry detection. Atomtypes=2 Angstrom Charge=6.0 Atoms=6 C -0.103371363 -1.382362916 0.000073745 C 1.145480831 -0.780684419 0.000165244 C 1.248834055 0.601642178 0.000191086 C 0.103338718 1.382340864 0.000097814 C -1.145467886 0.780684449 -0.000013292 C -1.248824804 -0.601692630 0.000002114 Charge=1.0 Atoms=6 H -0.183551104 -2.455005348 0.000068037 H 2.034304017 -1.386476167 0.000197679 H 2.217858498 1.068527661 0.000304816 H 0.183560028 2.454980152 0.000096281 H -2.034314510 1.386442157 -0.000107354 H -2.217867372 -1.068540874 -0.000056256
.dal file:
**DALTON INPUT .RUN WAVE FUNCTIONS **WAVE FUNCTIONS .HF **PROPERTIES .EXCITA 4 **END OF DALTON INPUT