jakobcasa

SHARC mit pysharc-directory

20

Dear all I have realized that all the jobs I intended to run with the normal SHARC module have run (by accident). So, to be clear, I have set a...

CPCMEQ and not predefined basis_per_element

3

Dear Sebastian Both questions concern the traj production. Is it possible to let ORCA know to use the CPCMEQ keyword? Also, can we define a basis_per_element/basis_per_atom, which is not predefined...

Restart leads to Missing steps in output.log error in diagnostics.py

10

Dear all I have run an MD situation (dt =0.5fs, 400 steps). After ~1/3 (e.g. 66 fs), the time limit of the cluster is reached. I had to restart the...

Dear all I did install the tool cubecruncher according to the instructions (e.g. $ git clone https://github.com/cp2k/cp2k.git $ cd cp2k/tools/cubecruncher $ make ) but using ./cubecruncher.x -i ../../../m1/1_opt_S0_MeCN_CAM-B3LYP_def2-TZVP.eldens.cube -subtract ../../../m1/1_opt_S1_MeCN_CAM-B3LYP_def2-TZVP.eldens.cube...

State nomenclature in LVC

3

Dear Sebastian I have a question about the nomenclature of the states, especially in the LVC. In the LVC template, I have included ten excited states; by looking at the...

Error using theodor

14

Dear all I tried to use Theodor with SHARC, and with this, I have one question and one error to report: Question: Is it possible to use Theodore with LVC?...