From 5a97960e5292b026349a244a29a4dc0918b7fb33 Mon Sep 17 00:00:00 2001 From: fabothch <49951809+fabothch@users.noreply.github.com> Date: Thu, 9 Jul 2020 12:49:03 +0200 Subject: [PATCH] Update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 5df8d41..99a37a2 100644 --- a/README.md +++ b/README.md @@ -104,6 +104,7 @@ cml-input: cefine -h -test (do not call define) -nodiff (turns off diff density feature of TM) -gf (remove g/f on H-Rn in def2-QZVP only) + -fpol (remove f on B-Rn in def2-TZVPD only) needs: file in TM format optional files : <.SYM> with Schoenflies symbol (in dir) <.UHF> integer number Na-Nb