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Hello,
I install psi4 from github in Ubuntu 16.04 with most recent version of intel MKL library, then I test using ctest.
I have one test "dft-custom-gga" failed. And I wonder how I can do to pas…
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Hello, dear Shankar,
I tried to use TB09 exchange functional in calculations in order to find out how well fast XC functionals work with my intermetallics. I used JDFTx, linked with LIBXC 4.
Unfor…
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Running the H2+ example with ```method hfs```, i.e.
```
title H2+
method hfs
nuclei 1.0 1.0 2.0
homo
config 1
1 sigma g + end
grid 169 40.0
orbpot hydrogen
lcao
1.0 1 0 1.0 1.0 1…
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I followed the installation guide on cygwin. After typing the command "cmake ../jdftx-git/jdftx/" I got the follow output:
`
-- The C compiler identification is GNU 6.4.0
-- The CXX compiler identi…
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This was already shortly discussed on the forum http://forum.psicode.org/t/libxc-density-functionals/589, possibly caused by libxc. No idea if this can be hot-fixed without upgrade to libxc4, but SCAN…
hokru updated
6 years ago
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IN01814369
http://www.tddft.org/programs/octopus/wiki/index.php/Octopus_6.0
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I figure this was probably caught already, but I thought I should submit a report just in case.
I was running some test calculations in psi4 (v 0.4.0, Ubuntu) and I got the following error while tryi…