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14 lines
432 B
Bash
Executable File
14 lines
432 B
Bash
Executable File
QP_ROOT=/home/eginer/new_qp2/qp2
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source ${QP_ROOT}/quantum_package.rc
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echo Ne > Ne.xyz
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echo $QP_ROOT
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qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
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qp run scf
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qp set tc_keywords bi_ortho True
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords j1b_type 3
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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grep "TC energy =" Ne.ezfio.tc_scf.out | tail -1
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eref=-128.552134
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