Jakob Casanova

Dear Prof Plasser If it would be helpfull, I could send you the respectiv folder where theodore did not run correctly. Best regards Jakob

Dear Prof Plasser When I do "theodore analyze_tden" in the "SCRATCH/master_1" folder, but initalised by me the following (same) error occures: ... ! Reading ALPHA orbitals ... MO-matrix read from cclib, dimension: 787 x 787 Performing Lowdin orthogonalization Traceback (most recent call last): File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/bin/theodore", line 6, in <module> run() File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/colt/colt.py", line 386, in call return self._cls.from_commandline(args,...

Dear Prof Plasser The issue with the version clash is solved, Thank you for the help, but unfortinatly. diffrent error accured: Traceback (most recent call last): File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/bin/theodore", line 6, in <module> run() File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/colt/colt.py", line 386, in call return self._cls.from_commandline(args, description=self.description, ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/colt/colt.py",...

Dear Prof Plasser Thank you for having a look. I did also try to change the the respective line in the SHARC_ORCA.py 4226 string = os.path.join('theodore analyze_tden.py') 4227 # string = os.path.join(THEODIR, 'bin', 'analyze_tden.py') (4227) was the orginal line. But when I try this the folling error is a ppearing in the theodore.err even though I loades all modules that I loaded when the theodore -h worked: Traceback (most recent call last): File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_3.1.1/bin/theodore",...

Dear all I want to use Theodore with sharc and ORCA, but when I use Theodor 2.4 with sharc I get the following error: Traceback (most recent call last): File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_2.4/bin/analyze_tden.py", line 56, in <module> tdena.read_dens() File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_2.4/theodore/dens_ana_base.py", line 87, in read_dens ccli = cclib_interface.file_parser_cclib(self.ioptions) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/storage/homefs/jc22p286/TheoDORE/TheoDORE_2.4/theodore/cclib_interface.py",...