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Updates for increased rotational constant testing #225

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Merged
berquist merged 3 commits into from
Jun 20, 2025
Merged

Updates for increased rotational constant testing #225

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a477a57
DALTON: set molecule/basis print level for moment of inertia tensor
berquist Jun 20, 2025
3a62c74
ORCA: pre-4.1 calculations don't print rotational constants
berquist Jun 20, 2025
0602bdc
DALTON: specify DALTON-specific SP test
berquist Jun 20, 2025
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23 changes: 23 additions & 0 deletions DALTON/DALTON-2018/irc_point_nosym.dal
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
BASIS
STO-3G
---
---
Atomtypes=3 Angstrom Charge=0 Nosymmetry
Charge=6.0 Atoms=1
C 0.027792 0.024268 -0.042053
Charge=1.0 Atoms=3
H 0.464553 -0.923210 -0.237637
H 0.464653 0.667602 0.680443
H -0.915877 0.267248 -0.462975
Charge=17.0 Atoms=2
Cl 1.178751 1.029248 -1.783568
Cl -1.188671 -1.037911 1.798579

**DALTON INPUT
.RUN WAVE FUNCTIONS
*MOLBAS
.PRINT
5
**WAVE FUNCTIONS
.HF
**END OF DALTON INPUT
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