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@danielhfriese has written a nice documentation regarding the core part of OpenRSP. I am not sure if it is updated and ready to put on the website and be public.
Therefore, could you guys please ha…
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dplot_input.F:
78 if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory))
79 $ call errquit('dplot_inp: theory not specified',555,
80 & INPUT_ERR)
81 if (.not. rtdb…
houzf updated
4 years ago
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QM9 dataset should have 13 regression targets but using the examples `qm9_nn_conv.py`
shows that there are only 12 target series
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Running under Win7, the following file taken as input crashes OpenBabel-2.3.2\obgui.exe:
*******************************************************************************
** Site#: 87 …
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Hi Everyone,
Since the Python API for xtb is still buggy, I have been running xtb from the command line. Unfortunately, I am experiencing some unexpected behavior with XTBPATH and the configuratio…
ekwan updated
4 years ago
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I noted that a similar question has been asked by others before, but there is no good answer found yet:
I have been doing a comparison on the performances and resource demands of CCSD various softw…
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Hi,
I am using pyscf as the basis of my FLO-SIC code (flosic_scf.py), in which I define a FLO-SIC object which inherits from the UHF class.
The class definition starts with:
class FLOSIC(uhf.…
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### Describe the bug
Not sue this is really a bug, you github leaves me no choice ;)
I ran xtb with default parameters (charge 0) on the input molecule here:
[out.sdf.zip](https://github.com/grim…
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1) Projects.json
{
"Zlib":{
"git":[
"https://github.com/madler/zlib"
],
"github":[
"https://github.com/madler/zlib"
…
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I am trying to display molecular orbitals with PyMOL and not having much success. Because PyMOL doesn't support any form of molecular orbital input, I first generate cube files with Molden, then load …