mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-22 21:22:25 +02:00
14 lines
415 B
Bash
Executable File
14 lines
415 B
Bash
Executable File
QP_ROOT=/home/eginer/new_qp2/qp2
|
|
source ${QP_ROOT}/quantum_package.rc
|
|
echo Ne > Ne.xyz
|
|
echo $QP_ROOT
|
|
qp create_ezfio -b cc-pcvdz Ne.xyz
|
|
qp run scf
|
|
qp set tc_keywords bi_ortho True
|
|
qp set ao_two_e_erf_ints mu_erf 0.87
|
|
qp set tc_keywords j1b_pen [1.5]
|
|
qp set tc_keywords j1b_type 3
|
|
qp run tc_scf | tee Ne.ezfio.tc_scf.out
|
|
grep "TC energy =" Ne.ezfio.tc_scf.out | tail -1
|
|
eref=-128.552134
|