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## Description
For running a DFT-GWBSE calculations the user needs to provide a **XC** functional but the problem is that [Orca uses its own functional names](https://sites.google.com/site/orcainputl…
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I have been trying to use Simint with the master branch (64f6135), but haven't been able to do so. I can compile and link NWChem with Simint, but when I include
```
set int:cando_txs t
set int:c…
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Although I have repeated the test, in the log file, there is "dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1" and "dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f2".
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Hello,
I am trying to package libcint to openSUSE.
https://build.opensuse.org/package/show/home:andythe_great/libcint
I got a warning from RPMLINT as shown below.
```
libcint3.x86_64: W: sh…
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`basissets` and `pseudos` are defined as optional namespaces so we were assuming that they shouldn't be present in the inputs. However, the freshly created builder already contains both of them as emp…
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Hi all,
I am trying to store my DFT data in a project table. My project has some groups which then have some jobs. All the jobs in the project are looped through when I run the following command.
…
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I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for the calculations and to obtain the .molden file. When I use M2A to generate the .47 file, and then run it for an NBO7 calculation…
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I need help to include some parameters like cutoff and xc functional in the input file for nano-qmflows. I have added a couple of lines to include these functions, However, I didn't make it. There is …
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Hi,
I am a new user of CP2K. I tried to do the geometry relaxation of Mg(0001) slab(number of layers = 9)/self-interstitial(octahedral and tetrahedral sites) of bulk Mg theses days but I met the …
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I was trying to submit a few aluminium energy-volume DFT calculations to the queue, but the following error is raised.
```
The job vasp_1 was saved and received the ID: 6093859
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