davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia
MIT License
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ARPA-E Input Files #20

Closed davpoolechem closed 4 years ago

davpoolechem commented 4 years ago

Add input files needed for the ARPA-E project. These files have been executed at the 6-31+G(d,p) and 6-311++G(3df,3pd) basis sets; and their correctness have been confirmed by comparison to the GAMESS software.

codecov-commenter commented 4 years ago

Codecov Report

Merging #20 into development will increase coverage by 0.01%. The diff coverage is 100.00%.

Impacted file tree graph

@@               Coverage Diff               @@
##           development      #20      +/-   ##
===============================================
+ Coverage        87.44%   87.46%   +0.01%     
===============================================
  Files               12       12              
  Lines              709      710       +1     
===============================================
+ Hits               620      621       +1     
  Misses              89       89              
Impacted Files Coverage Δ
src/rhf/RHFSCF.jl 83.23% <100.00%> (+0.05%) :arrow_up: