mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 04:33:41 +02:00
Fix basis set
This commit is contained in:
parent
069d673e0a
commit
c7f3d2674b
8
configure
vendored
8
configure
vendored
@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
||||
fi
|
||||
|
||||
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
|
||||
|
||||
|
||||
@ -354,12 +354,6 @@ echo " ||----w | "
|
||||
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 ""
|
||||
printf "\e[m\n"
|
||||
|
||||
|
@ -555,7 +555,7 @@ g 1 1.00
|
||||
g 1 1.00
|
||||
1 0.457496 1.000000
|
||||
|
||||
MAGNESIUM
|
||||
MAGNESIUM
|
||||
s 9 1.00
|
||||
1 0.030975 0.165290
|
||||
2 0.062959 0.506272
|
||||
|
Loading…
Reference in New Issue
Block a user