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simplify start to avoid reusing drv.hess

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Apra, Edoardo 2025-04-24 18:27:59 -07:00 • committed by edoapra
parent 9c677cec37
commit 6997be9d48
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21 changed files with 21 additions and 21 deletions
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2
QA/tests/ch3_m06-hf/ch3_m06-hf.nw
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@ -1,7 +1,7 @@
echo
title "M06-HF/6-31+G* CH3 force "
start ch3
start
geometry
C 0.000000 0.000000 0.000000

2
QA/tests/ch3f-lc-wpbe/ch3f-lc-wpbe.nw
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@ -1,5 +1,5 @@
echo
start ch3f-lc-wpbe
start
title ch3f-lc-wpbe
geometry notrans noautoz units angstrom nocenter

2
QA/tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh.nw
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@ -1,5 +1,5 @@
echo
start ch3f-lc-wpbeh
start
title ch3f-lc-wpbeh
geometry notrans noautoz units angstrom nocenter

2
QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw
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@ -1,6 +1,6 @@
echo
start ch3f_cosmo_efg_1
start
title ch3f_cosmo_efg_1
geometry noautoz units angstrom nocenter

2
QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw
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@ -1,6 +1,6 @@
echo
start ch3f_cosmo_efg_2
start
title ch3f_cosmo_efg_2
geometry noautoz units angstrom nocenter

2
QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw
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@ -1,6 +1,6 @@
echo
start ch3f_notrans_bq
start
title ch3f_notrans_bq
geometry noautoz units angstrom nocenter

2
QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
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@ -1,6 +1,6 @@
echo
start ch3f_notrans_cosmo_dat
start
title ch3f_notrans_cosmo
geometry noautoz units angstrom nocenter

2
QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw
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@ -1,6 +1,6 @@
echo
start ch3f_trans_bq
start
title ch3f_trans_bq
geometry noautoz units angstrom nocenter

2
QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw
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@ -1,5 +1,5 @@
echo
start ch3f_trans_cam_nmr
start
title ch3f_trans_cam_nmr

2
QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw
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@ -1,5 +1,5 @@
echo
start ch3f_trans_cosmo_dat
start
title ch3f_trans_cosmo

2
QA/tests/ch3f_zora_shielding/ch3f_zora_shielding.nw
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@ -1,6 +1,6 @@
echo
start ch3f_zora_shielding
start
title "ch3f_zora_shielding"

2
QA/tests/ch3oh-transden/ch3oh-transden.nw
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@ -1,6 +1,6 @@
echo
start ch3oh-transden
start
title ch3oh-transden

2
QA/tests/ch3radical_rot/ch3radical_rot.nw
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@ -1,7 +1,7 @@
echo
start ch3radical_rot
start
title ch3radical_rot
geometry noautoz units angstrom nocenter

2
QA/tests/ch3radical_rot_mp/ch3radical_rot_mp.nw
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@ -2,7 +2,7 @@
echo
start ch3radical_rot_mp
start
title ch3radical_rot_mp
geometry noautoz units angstrom nocenter

2
QA/tests/ch3radical_unrot/ch3radical_unrot.nw
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@ -1,6 +1,6 @@
echo
start ch3radical_unrot
start
title ch3radical_unrot
geometry noautoz units angstrom nocenter

2
QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw
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@ -1,6 +1,6 @@
echo
start ch3radical_unrot_mp
start
title ch3radical_unrot_mp
geometry noautoz units angstrom nocenter

2
QA/tests/cosmo_h3co/cosmo_h3co.nw
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@ -1,6 +1,6 @@
echo
start h3co_dat
start
geometry
o 0.00000000 0.00000000 0.27851507

2
QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw
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@ -1,6 +1,6 @@
echo
start h3co_dat
start
geometry
o 0.00000000 0.00000000 0.27851507

2
QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw
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@ -1,6 +1,6 @@
echo
start h3cona_dat
start
geometry
o 0.00000000 0.00000000 0.27851507

2
QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw
View file

@ -5,7 +5,7 @@ echo
title "ch4_2"
start ch4_2
start
geometry units angstroms noautoz
C 0.00000000 0.00000000 1.78977169

2
QA/tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin.nw
View file

@ -5,7 +5,7 @@ echo
title "ch4_2"
start ch4_2
start
geometry units angstroms noautoz
C 0.00000000 0.00000000 1.78977169