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| #if input_model.molecule.fix_com or input_model.molecule.fix_orientation: | ||
| # keywords["SYM_IGNORE"] = "TRUE" |
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| #if input_model.driver == 'energy': | ||
| # print (cclib.__version__) | ||
| # print (output_data) |
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| """ | ||
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| import os | ||
| import re |
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| import os | ||
| import re | ||
| import tempfile |
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| import os | ||
| import re | ||
| import tempfile | ||
| import warnings |
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| data = cclib.io.ccread(tmp_output_file) | ||
| cclib_vars = data.getattributes(True) | ||
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| last_occupied_energy = data.moenergies[0][data.homos[0]] |
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| provenance = Provenance(creator="Gaussian", version=self.get_version(), routine='g09').dict() | ||
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| stdout = outfiles.pop('stdout') |
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| provenance = Provenance(creator="Gaussian", version=self.get_version(), routine='g09').dict() | ||
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| stdout = outfiles.pop('stdout') | ||
| stderr = outfiles.pop('stderr') |
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| #print("\nPRINT STDOUT: \n", stdout) | ||
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| method = input_model.model.method.lower() |
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I think |
| output_data['success'] = True | ||
| #print ('output_data: ', output_data) | ||
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| provenance = Provenance(creator="gaussian", version=self.get_version(), routine='g09').dict() |
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loriab
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loriab
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Thanks for working on this! Here's some initial queries.
| #if input_model.molecule.fix_com or input_model.molecule.fix_orientation: | ||
| # keywords["SYM_IGNORE"] = "TRUE" | ||
| if 'SCF_CONVERGENCE' in keywords: | ||
| gaussian_kw.append('SCF=' + keywords["SCF_CONVERGENCE"]) |
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Where is the name "SCF_CONVERGENCE" coming from? QCNG tends to want the same keyword names in AtIn.keywords as the experience user would use in the program natively. Is Conver=N on https://gaussian.com/scf/ ("Options" tab) what you're targeting?
4 participants
Description
This is the implementation of Gaussian software into QCEngine