From f636b762b3eeb84fec46ab24e4c4a8e6de3c5849 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 16 Sep 2019 12:17:12 +0200 Subject: [PATCH] Add Code value for each data file --- static/data/water_aug-cc-pVDZ_CC3.dat | 2 +- static/data/water_aug-cc-pVDZ_CCSDT.dat | 2 +- static/data/water_aug-cc-pVDZ_CCSDTQ.dat | 2 +- static/data/water_aug-cc-pVDZ_CCSDTQP.dat | 2 +- static/data/water_aug-cc-pVDZ_exFCI.dat | 2 +- static/data/water_aug-cc-pVTZ_CC3.dat | 2 +- static/data/water_aug-cc-pVTZ_CCSDT.dat | 2 +- static/data/water_aug-cc-pVTZ_CCSDTQ.dat | 2 +- static/data/water_aug-cc-pVTZ_exFCI.dat | 2 +- 9 files changed, 9 insertions(+), 9 deletions(-) diff --git a/static/data/water_aug-cc-pVDZ_CC3.dat b/static/data/water_aug-cc-pVDZ_CC3.dat index 9086c2b5..c10bbe6a 100644 --- a/static/data/water_aug-cc-pVDZ_CC3.dat +++ b/static/data/water_aug-cc-pVDZ_CC3.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : Dalton # geometry: CC3,aug-cc-pVTZ,gaussian # method : CC3 # basis : aug-cc-pVDZ,gaussian diff --git a/static/data/water_aug-cc-pVDZ_CCSDT.dat b/static/data/water_aug-cc-pVDZ_CCSDT.dat index 583bf9ea..a0acb512 100644 --- a/static/data/water_aug-cc-pVDZ_CCSDT.dat +++ b/static/data/water_aug-cc-pVDZ_CCSDT.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : MRCC # geometry: CC3,aug-cc-pVTZ,gaussian # method : CCSDT # basis : aug-cc-pVDZ,gaussian diff --git a/static/data/water_aug-cc-pVDZ_CCSDTQ.dat b/static/data/water_aug-cc-pVDZ_CCSDTQ.dat index a0a3fafc..70d5c771 100644 --- a/static/data/water_aug-cc-pVDZ_CCSDTQ.dat +++ b/static/data/water_aug-cc-pVDZ_CCSDTQ.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : MRCC # geometry: CC3,aug-cc-pVTZ,gaussian # method : CCSDTQ # basis : aug-cc-pVDZ,gaussian diff --git a/static/data/water_aug-cc-pVDZ_CCSDTQP.dat b/static/data/water_aug-cc-pVDZ_CCSDTQP.dat index edd76e38..9f5bdffc 100644 --- a/static/data/water_aug-cc-pVDZ_CCSDTQP.dat +++ b/static/data/water_aug-cc-pVDZ_CCSDTQP.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : MRCC # geometry: CC3,aug-cc-pVTZ,gaussian # method : CCSDTQP # basis : aug-cc-pVDZ,gaussian diff --git a/static/data/water_aug-cc-pVDZ_exFCI.dat b/static/data/water_aug-cc-pVDZ_exFCI.dat index 6244d575..2072f1d5 100644 --- a/static/data/water_aug-cc-pVDZ_exFCI.dat +++ b/static/data/water_aug-cc-pVDZ_exFCI.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : MRCC # geometry: CC3,aug-cc-pVTZ,gaussian # method : exFCI # basis : aug-cc-pVDZ,gaussian diff --git a/static/data/water_aug-cc-pVTZ_CC3.dat b/static/data/water_aug-cc-pVTZ_CC3.dat index b65b20c8..364a670c 100644 --- a/static/data/water_aug-cc-pVTZ_CC3.dat +++ b/static/data/water_aug-cc-pVTZ_CC3.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : Dalton # geometry: CC3,aug-cc-pVTZ,gaussian # method : CC3 # basis : aug-cc-pVTZ,gaussian diff --git a/static/data/water_aug-cc-pVTZ_CCSDT.dat b/static/data/water_aug-cc-pVTZ_CCSDT.dat index 19c69d6a..0015f591 100644 --- a/static/data/water_aug-cc-pVTZ_CCSDT.dat +++ b/static/data/water_aug-cc-pVTZ_CCSDT.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : MRCC # geometry: CC3,aug-cc-pVTZ,gaussian # method : CCSDT # basis : aug-cc-pVTZ,gaussian diff --git a/static/data/water_aug-cc-pVTZ_CCSDTQ.dat b/static/data/water_aug-cc-pVTZ_CCSDTQ.dat index 84d811b3..f3ca29c3 100644 --- a/static/data/water_aug-cc-pVTZ_CCSDTQ.dat +++ b/static/data/water_aug-cc-pVTZ_CCSDTQ.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : MRCC # geometry: CC3,aug-cc-pVTZ,gaussian # method : CCSDTQ # basis : aug-cc-pVTZ,gaussian diff --git a/static/data/water_aug-cc-pVTZ_exFCI.dat b/static/data/water_aug-cc-pVTZ_exFCI.dat index 3a6bf2ac..d7737d50 100644 --- a/static/data/water_aug-cc-pVTZ_exFCI.dat +++ b/static/data/water_aug-cc-pVTZ_exFCI.dat @@ -1,5 +1,5 @@ # title : Water -# code : +# code : MRCC # geometry: CC3,aug-cc-pVTZ,gaussian # method : exFCI # basis : aug-cc-pVTZ,gaussian