1. Successfully install lsdalton (full installation or lsdalton only)
2. Successfully complete the test suite (full or linsca only)
See the post 'Installing Dalton' for installation instructions.
This tutorial give you step-by-step instructions on how to run LSDALTON. The lsdalton script is a wrapper for the lsdalton.x executable. In this tutorial we first focus on the lsdalton script, and then look at how to run lsdalton.x directly. Note that the LSDALTON manual has a full chapter 'Getting started with lsDalton', with more detailed instructions on running lsdalton.x and general descriptions of the two input files needed for execution.
Under the build directory you should find both the lsdalton script and the lsdalton.x executable. The script takes a .dal and .mol file as input, and generates an output .out file with the results of the calculation. Generate the two files h2.mol
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BASIS
3-21G
H2 molecule for the "Getting started with the LSDALTON" tutorial
Bond distance 74 pm
AtomTypes=1
Charge=1.0 Atoms=2
H1 0.0 0.0 0.0
H2 0.0 0.0 0.74
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**WAVE FUNCTIONS
.HF
*END OF INPUT
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/path/to/lsdalton/build/lsdalton hf h2
When running the above command some information is printed to the screen, and upon completion you should find the full output in the file hf_h2.out. Confirm that the calculation completes correctly, and check that the calculated HF energy is fine by the command
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grep "Final HF energy" hf_h2.out
To run the lsdalton.x directly, you need to perform the following three commands
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cp hf.dal LSDALTON.INP
cp h2.mol MOLECULE.INP
/path/to/lsdalton/build/lsdalton.x
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grep "Final HF energy" LSDALTON.OUT