Kalpa08

Compilation issue

1

Dear developers, I was trying to compile qcmaquis in the system and now I am getting the following issue. Could you please help me to figure out the solution to...

Error faced while setup_traj.py

27

Dear Developers I am following the sharc tutorial and generated the spectrum. When I am doing the "2.7 Setting up dynamics simulations" I got the following error while executing setup_traj.py...

Regarding COLUMBUS.resources file, SHARC - COLUMBUS

3

Dear Developers I am writing to you to ask about the COLUMBUS.resources file if there is any script using which I can generate COLUMBUS.resources file to run the interface between...

error while running run_EXTORCA.sh after execution of setup_orca_opt.py

6

Dear developers I was doing the trajectory calculation ( #48 ). In the **"2.9.6 Optimizing from Hopping Geometries"** of the sharc tutorial I ran setup_orca_opt.py command. After that the said...

Problem during sharc-molcas interface while following tutorial

20

**Dear developers** I am running the calculations given in the tutorial. I did the first step (freq and optimization). Then I generated the initial conditions using setup_init.py, prior to that...

Regarding DMRG

1

Dear developers I am a new user of autoCAS. I am using sharc OpenMolcas interface to study dynamics of reactions in excited states. Recently I have come to know about...