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Cross-posted on Chem.SE.

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
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1 Answer 1

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The MULTIWFN can read the MOLDEN format. Following the DALTON manual:

Calculations with Dalton is most conveniently done using the supplied dalton shell script. The general usage of the dalton script is as follows

dalton [options] dalinp{.dal} [molinp{.mol} [potinp{.pot}]]

One of the options is:

molden.inp Contains the input required for visualizing the results of the calculation using the MOLDEN program (http://www.cmbi.ru.nl/molden/molden.html).

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    $\begingroup$ Thank You very much, it indeed helped! $\endgroup$
    – compcal
    Dec 12, 2023 at 10:55
  • $\begingroup$ Hi, @compcal, consider marking the questions as answered, please. $\endgroup$
    – Camps
    Dec 12, 2023 at 14:16

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