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Wrong charge and spin for ancopt in part 2 #29
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Hi, Best, Fabian |
Addressed in #30 |
Hello,
In my calculations i am using a charged molecules and write charge in censorc file as 1 and spin 0. However, in part 2 ancopt output the charge and spin of molecules are wrong (See below).
Could you help me resolving this issue.
Censorc
$CRE SORTING SETTINGS:
$GENERAL SETTINGS:
nconf: all # ['all', 'number e.g. 10 up to all conformers']
charge: +1 # ['number e.g. 0']
unpaired: 0 # ['number e.g. 0']
solvent: h2o # ['gas', 'acetone', 'acetonitrile', 'aniline', 'benzaldehyde', 'benzene', 'ccl4', '...']
prog_rrho: xtb # ['xtb']
temperature: 298.15 # ['temperature in K e.g. 298.15']
trange: [273.15, 378.15, 5] # ['temperature range [start, end, step]']
multitemp: on # ['on', 'off']
evaluate_rrho: on # ['on', 'off']
ancopt part
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| Calculation Setup |
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