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test for ma basis

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edoapra 2026-04-30 14:08:04 -07:00
parent 037227b868
commit 372b90c179
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2
QA/doqmtests.mpi
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@ -618,6 +618,8 @@ fi
let "myexit+=$?" let "myexit+=$?"
./runtests.mpi.unix procs $np dft_boron_imom ./runtests.mpi.unix procs $np dft_boron_imom
let "myexit+=$?" let "myexit+=$?"
./runtests.mpi.unix procs $np dft_napht_masvp
let "myexit+=$?"
#--- if we only want quick tests get out now! #--- if we only want quick tests get out now!
if [[ "$what" == "fast" ]]; then if [[ "$what" == "fast" ]]; then
echo echo

34
QA/tests/dft_napht_masvp/dft_napht_masvp.nw Normal file
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@ -0,0 +1,34 @@
echo
start
title "naphthalene in ma-SVP basis set"
geometry# units au
C 2.4044 0.7559 0.0000
C 2.4328 -0.6584 0.0000
C 1.2672 -1.3753 0.0000
C 0.0142 -0.7050 0.0000
C -0.0142 0.7048 0.0000
C 1.2108 1.4252 0.0000
C -1.2672 1.3754 0.0000
C -2.4328 0.6585 0.0000
C -2.4043 -0.7558 0.0000
C -1.2108 -1.4254 0.0000
H 3.3509 1.3062 0.0000
H 3.4006 -1.1703 0.0000
H 1.2810 -2.4710 0.0000
H 1.1803 2.5206 0.0000
H -1.2808 2.4710 0.0000
H -3.4008 1.1701 0.0000
H -3.3508 -1.3060 0.0000
H -1.1805 -2.5207 0.0000
end
basis "ao basis" spherical
* library ma-svp
end
dft
xc M06-2X
end
task dft optimize

16841
QA/tests/dft_napht_masvp/dft_napht_masvp.out Normal file
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