Getting started with the LSDALTON

[simensr]

The purpose of this tutorial is to get you acquainted with running LSDALTON. Before starting this tutorial you must first:

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

and hf.dal

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**WAVE FUNCTIONS
.HF
*END OF INPUT

under a suitable directory of your choice. Then run the lsdalton script according to

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/path/to/lsdalton/build/lsdalton hf h2

where /path/to/lsdalton/build/ is the full path to the lsdalton script (which by default is placed under the build directory when installing dalton/lsdalton using the setup command). Note that, you can omit the /path/to/lsdalton/build/ if this path is included in the PATH variable, which is typically the case if dalton is installed by a system administrator.

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

which should give a result close to -0.906586244969, but where the last few digits could differ due to numerical inaccuracy.

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

The lsdalton.x executable requires the two input files LSDALTON.INP and MOLECULE.INP to be present in the directory where you execute it. The execution directory is used as the scratch directory for your calculation, and several files generated by the program are stored here. Upon completion the output is located in the file LSDALTON.OUT. You can test the final HF energy by the command:

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grep "Final HF energy" LSDALTON.OUT