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Fix basis set

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This commit is contained in:
Anthony Scemama 2022-08-01 08:42:21 +02:00
parent 069d673e0a
commit c7f3d2674b
2 changed files with 2 additions and 8 deletions
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8
configure vendored
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@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi fi
if [[ ${PACKAGES} = all ]] ; then if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats" PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats bse"
fi fi
@ -354,12 +354,6 @@ echo " ||----w | "
echo " || || " echo " || || "
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
echo "" echo ""
echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
echo ""
echo " ./configure -i bse"
echo ""
echo "This will enable the usage of qp_basis to install extra basis sets."
echo ""
echo "" echo ""
printf "\e[m\n" printf "\e[m\n"

2
data/basis/cc-pv5z_ecp_bfd
View File

@ -555,7 +555,7 @@ g 1 1.00
g 1 1.00 g 1 1.00
1 0.457496 1.000000 1 0.457496 1.000000
MAGNESIUM MAGNESIUM
s 9 1.00 s 9 1.00
1 0.030975 0.165290 1 0.030975 0.165290
2 0.062959 0.506272 2 0.062959 0.506272