Skip to content
Permalink
Browse files

benchmarks/RPA: fix READMEs

  • Loading branch information
shoshijak authored and oschuett committed Jan 13, 2020
1 parent 8e9f61f commit 7ffa4e971d8a322cf3cf51ea8b302651759eac26
@@ -13,8 +13,8 @@

## How to Run the Benchmark

1) run `H2O-128-PBE-TZ.inp`, this will generate the file `H2O-128-PBE-TZ-RESTART.wfn`, necessary for the other two runs.
3) run `H2O-128-RI-dRPA-TZ.inp` for RI-dRPA
1) run `H2O-128-PBE-TZ.inp`: this will generate the file `H2O-128-PBE-TZ-RESTART.wfn`, necessary for the benchmark run.
2) run `H2O-128-RI-dRPA-TZ.inp` for the RI-RPA benchmark.

## Results

@@ -18,8 +18,9 @@ the additional files [`t_c_g.dat`](../../../data/t_c_g.dat) and [`POTENTIAL`](..

## How to Run the Benchmark

1) run `RI-MP2.inp`
2) run `RI-RPA.inp`
1) run `H2O-32-PBE-TZ.inp`: this will generate the file `H2O-32-PBE-TZ-RESTART.wfn`, necessary for the two benchmark runs.
2) run `H2O-32-RI-MP2-TZ.inp` for the RI-MP2 benchmark.
3) and/or run `H2O-32-RI-dRPA-TZ.inp` for the RI-RPA benchmark.

## Results

@@ -16,9 +16,9 @@ the additional files [`t_c_g.dat`](../../../data/t_c_g.dat) is needed for the RI

## How to Run the Benchmark

1) run H2O-64-PBE-TZ.inp, this will generate the file H2O-64-PBE-TZ-RESTART.wfn, necessary for the other two runs.
2) run H2O-64-RI-MP2-TZ.inp for RI-MP2
3) run H2O-64-RI-dRPA-TZ.inp for RI-dRPA
1) run `H2O-64-PBE-TZ.inp`: this will generate the file `H2O-64-PBE-TZ-RESTART.wfn`, necessary for the two benchmark runs.
2) run `H2O-64-RI-MP2-TZ.inp` for the RI-MP2 benchmark.
3) and/or run `H2O-64-RI-dRPA-TZ.inp` for the RI-RPA benchmark.

## Results

0 comments on commit 7ffa4e9

Please sign in to comment.
You can’t perform that action at this time.