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uhoh
uhoh
12:45 AM
@NikeDattani much appreciated, thank you!
 
 
2 hours later…
r/comp_chem
r/comp_chem
2:30 AM
Computational Chemistry: Incorrect number of vibrational modes for TS structure
posted on June 23, 2021 by /u/dasdevashishdas

Dear all, I am trying to calculate vibrational frequency for my TS structure using Qsite/Jaguar, but I am always getting this error: start of program freq guess Hessian will be used for frequency calculation. ERROR 1591: fatal error Incorrect number of vibrational modes nfreq= 249 nmodes= 243 How to solve this? submitted by /u/dasdevashishdas [link] [comments]

 
 
5 hours later…
Feeds
Feeds
7:46 AM
0
Q: Probability of finding electron in each orbital

Hanchai NonprasartThis may include some quantum physics. Are there anyways to describe the wave function of Hydrogen's orbital (or that of a Hydrogen-like atom) in terms of the wave function of each orbital? You can write wavefunction as $|\psi\rangle=\sum{c_i|\Phi_i\rangle}$ where $|\Phi_i\rangle$ are each possib...

quantum-chemistry orbitals
 
 
14 hours later…
r/comp_chem
r/comp_chem
9:33 PM
Computational Chemistry: Continuing Gaussian calculations through SLURM interruptions?
posted on June 23, 2021 by /u/ChicoMerced

Hi all! I'm running week-long BOMD trajectories in Gaussian on a university HPC. I'm close to running out of allocated CPU time for the month, so I'll be continuing "windfall"- that is, SLURM decides to run your job whenever it has free CPUs (and interrupts you whenever it needs). I tried using the same Gaussian inputs as for the standard allocation, but that's just …

 

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