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34 lines
1.1 KiB
Bash
34 lines
1.1 KiB
Bash
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source ~/qp2/quantum_package.rc
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alpha=1.8
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input=O
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basis=cc-pvdz
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mult=3
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output=${input}_${basis}_al_${alpha}
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qp create_ezfio -b ${basis} ${input}.xyz -m $mult
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qp run scf
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qp set perturbation pt2_max 0.0001
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qp set_frozen_core
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########## FCI CALCULATION FOR REFERENCE
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qp run fci | tee ${EZFIO_FILE}.fci.out
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qp run sort_wf
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mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_fci.wf_sorted
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########### TC SCF CALCULATION
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qp reset -d
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen "[${alpha}]"
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp set tc_keywords write_tc_integ True
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qp set tc_keywords read_tc_integ False
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp set tc_keywords write_tc_integ False
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qp set tc_keywords read_tc_integ True
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############ TC-FCI CALCULATION
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qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_ortho.out
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grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${EZFIO_FILE}.fci_tc_bi_ortho.out | cut -d "=" -f 2 > data_al_$alpha
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qp run sort_wf
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mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_tc_fci.wf_sorted
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