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Avogadro cannot view the vibrational frequencies of a Gaussian16 output properly when the output employs frozen atoms
tdc18 updated
6 years ago
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**Summary**
Since in dpmd v2.0.0, tensor like dipole is supported, I am wondering if tensor data prep is under the way.
**Detailed Description**
I am conducting ab initio calculations based o…
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Hello!
I read through the README_INSTALL.MD and don't feel like I learned anything about how to install poltype2
I already have Tinker 8.10.5, gaussian16 and gdma installed so I didn't follow t…
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I'm looking for a way to get the electrostatic field at a list of specific provided points in QUICK. This would be something equivalent to the GRID_ESP option in Psi4 https://psicode.org/psi4manual/ma…
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As I'm not from a computer science background, I find there's a certain threshold in my understanding of server installation and software scheduling. I'd like to ask about the settings in ARC: how can…
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I was trying to run a NEB calculation ussing G16 as external quantum chemistry package within a YAML file. My input file was:
```
geom:
type: cartesian
fn: [opt_but.xyz,opt_planar.xyz]
calc:
…
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In the MetalDock setup instructions for Gaussian16, it says to export the following environment variable:
export g16root=/full/path/to/gaussian/g16
However, according to the Gaussian16 installat…
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These are the current values of `mpenergies` for every MP2 calculation on water. The correlation energy (first column) is defined as the difference between the total MP2 energy and the HF energy. The …
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When I use criu to dump a process running on a nfs share mounted with root-squash option as non-root user, dumping fails no matter whether criu runs as root or that user. The same process can be dumpe…