Du wang

Can Pikachu draw radicals?

1

It seems the radicals can not be generated from SIMLES, they just show the same as the close shell species: for instance: draw_smiles('CN(C=O)([CH2])') is the same as draw_smiles('CN(C=O)C'), no dot...

ARC conda environment is too stiff to be created

2

I tried to install dependencies of ARC through "conda env create -f environment.yml" , but the dependency is too stiff to be solved, I can not create it correctly. Conda...

**Describe what you are trying to achieve** A clear and concise description of what you want to achieve. I would like to use G4 or cbs-apno calculate the thermo data,...

Hindered rotors can not be identified correctly

2

**Describe what you are trying to achieve** A clear and concise description of what you want to achieve. I tried to run calculate rate constants using ARC and included the...

Included thermo diffusion effect

2

One of the flaws for the Cantera transport model is that the thermo diffusion (or Soret effect) only can be turned on for multi-component model, However, Soret effect can lead...

Except the already known declaration problems, there are also some problems which seems from interface.   I tried several version of sundials package,...

DVODE is not included in ODEPACK

3

DVODE is not included in ODEPACK, and could not be applied, how to link it with opensmoke?

consistent_active_orbital_spaces.py can not run correctly

8

Hi, I want to try the consistent_active_orbital_spaces in autocas, i use the consistent_active_orbital_spaces.py by input "python consistent_active_orbital_spaces.py -m casscf -b cc-ptdz 992954475746614962061_r12_insertion_R_3_4_12.xyz 992954475746614962061.xyz" and the error returned: "Final energy evaulation...

Hi, I found two isomers share the same CHEMID as shown below. It makes Kinbot cannot generate the mess input.  I attached the PES log file, it is also...