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27 lines
986 B
Bash
Executable File
27 lines
986 B
Bash
Executable File
source ~/qp2/quantum_package.rc
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## Example of how to generate an additional h2o molecule, stored as a extra basis/nuclei etc .. to an He
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sys_B=h2o.xyz
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basis_B=sto-3g
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output_B=${sys_B%.xyz}_${basis_B}
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sys_A=He_A.xyz
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basis_A=cc-pvtz
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output_A=${sys_A%.xyz}_${basis_A}_extra_${output_B}
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# we create the system "B" that will be attached as an "extra system" to the syste "A"
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qp create_ezfio -b $basis_B $sys_B -o ${output_B}
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# we perform an HF calculation to obtain the AO density matrix
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qp run scf
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# we save the density matrix in the EZFIO
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qp run save_one_e_dm
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# we create the system "A"
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qp create_ezfio -b $basis_A $sys_A -o ${output_A}
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# We perform an SCF calculation
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qp run scf
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# we copy the system "B" information as extra nuclei/basis etc in the EZFIO of system "A"
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qp_copy_extra_basis ${output_B} ${output_A}
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# we execute an example of progra that prints a lot of useful integrals/information on the A-B interaction
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qp run test_extra_basis | tee ${output_A}.test_extra_basis
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