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Create easy inputs for property runs
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@polyluxus polyluxus released this 12 Jan 12:41
· 27 commits to master since this release
v0.1.4
9f37bba
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Learn about vigilant mode.
  • No updates to the existing scripts g09.getenergy.sh, g09.getfreq.sh, an chk2xyz.sh, g09.wrapper.sh
  • renamed g09.genwfx.sh to g09.propwfx.sh added option to create wfn instead of wfx.
  • added g09.propnbo6.sh for NBO6 analysis
  • substituted water.sample.tgz with example directory, re-run some calculations, added some more.
Assets 2
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