diff --git a/README.md b/README.md index 032f3256a..a9a9b9207 100644 --- a/README.md +++ b/README.md @@ -126,6 +126,7 @@ features reality: - S. Ehlert ([@awvwgk](https://github.com/awvwgk)) - S. Ehrlich - I. Gerasimov ([@FulgurIgor](https://github.com/fulgurigor)) +- J. Gorges ([@gorges97](https://github.com/gorges97)) - [S. Grimme](https://www.chemie.uni-bonn.de/pctc/mulliken-center/grimme/) ([@stefangrimme](https://github.com/stefangrimme)) - C. Hölzer ([@hoelzerC](https://github.com/hoelzerc)) - A. Katbashev ([@Albkat](https://github.com/albkat)) diff --git a/src/prog/thermo.f90 b/src/prog/thermo.f90 index 71ef3533b..9c8985b3b 100644 --- a/src/prog/thermo.f90 +++ b/src/prog/thermo.f90 @@ -112,8 +112,6 @@ subroutine xtbThermo(env, argParser) call readHessian(env, mol, hessian, reader, format=hFormat) call reader%close - - if (bhess) then call rescale_freq(env,argParser,mol,hessian,freq) ! frequencies have to be rescaled else @@ -128,9 +126,9 @@ subroutine xtbThermo(env, argParser) call diagHessian(env, hessian, freq) call preigf(env%unit, freq, autorcm) + + call env%checkpoint("Could not read hessian from '"//file//"'") end if - - !call env%checkpoint("Could not read hessian from '"//file//"'") else freq(:) = -1.0_wp end if