Preview

data
- F0_center
  - geo
    - 1A1g
      - MgO_conv_2x2x2.xyz
        
        2.8 kB
      - MgO_prim_2x2x2.xyz
        
        724 Bytes
      - MgO_prim_3x3x3.xyz
        
        2.3 kB
      - MgO_prim_4x4x4.xyz
        
        5.4 kB
    - 3T1u
      - MgO_conv_2x2x2_3T1u.xyz
        
        2.8 kB
      - MgO_prim_2x2x2_3T1u.xyz
        
        727 Bytes
      - MgO_prim_3x3x3_3T1u.xyz
        
        2.3 kB
      - MgO_prim_4x4x4_3T1u.xyz
        
        5.4 kB
    - README.txt
      
      534 Bytes
    - inital
      - MgO_conv_2x2x2.xyz
        
        2.7 kB
      - MgO_prim_2x2x2.xyz
        
        688 Bytes
      - MgO_prim_3x3x3.xyz
        
        2.3 kB
      - MgO_prim_4x4x4.xyz
        
        5.4 kB
  - pbe
    - README.txt
      
      156 Bytes
    - conv_2x2x2
      - ccgrb-T
        
        rks_singlet_gs
        
        MgO-RESTART.wfn
        
        4.1 MB
        
        MgO-k1-1.pdos
        
        31.6 kB
        
        MgO-k2-1.pdos
        
        31.6 kB
        
        MgO-pos-1.xyz
        
        66.3 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        4.9 MB
        
        MgO.xyz
        
        2.7 kB
        
        rtddft_triplet_T1u
        
        MgO-RESTART.tdwfn
        
        26.4 MB
        
        MgO-RESTART.wfn
        
        4.1 MB
        
        MgO-pos-1.xyz
        
        91.2 kB
        
        MgO.inp
        
        2.1 kB
        
        MgO.out
        
        1.2 MB
        
        MgO.xyz
        
        2.7 kB
    - prim_2x2x2
      - ccgrb-T
        
        rks_singlet_gs
        
        MgO-RESTART.wfn
        
        290.6 kB
        
        MgO-k1-1.pdos
        
        9.5 kB
        
        MgO-k2-1.pdos
        
        9.5 kB
        
        MgO-pos-1.xyz
        
        4.1 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        454.7 kB
        
        MgO.xyz
        
        688 Bytes
        
        rtddft_triplet_T1u
        
        MgO-RESTART.tdwfn
        
        6.5 MB
        
        MgO-RESTART.wfn
        
        287.0 kB
        
        MgO-pos-1.xyz
        
        12.3 kB
        
        MgO.inp
        
        2.1 kB
        
        MgO.out
        
        677.6 kB
        
        MgO.xyz
        
        682 Bytes
    - prim_3x3x3
      - ccgrb-T
        
        rks_singlet_gs
        
        MgO-RESTART.wfn
        
        2.9 MB
        
        MgO-k1-1.pdos
        
        27.0 kB
        
        MgO-k2-1.pdos
        
        27.0 kB
        
        MgO-pos-1.xyz
        
        52.4 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        3.7 MB
        
        MgO.xyz
        
        2.3 kB
        
        rtddft_triplet_T1u
        
        MgO-RESTART.tdwfn
        
        18.7 MB
        
        MgO-RESTART.wfn
        
        2.9 MB
        
        MgO-pos-1.xyz
        
        14.0 kB
        
        MgO.inp
        
        2.1 kB
        
        MgO.out
        
        312.7 kB
        
        MgO.xyz
        
        3.4 kB
    - prim_4x4x4
      - ccgrb-T
        
        rks_singlet_gs
        
        MgO-RESTART.wfn
        
        15.9 MB
        
        MgO-k1-1.pdos
        
        61.0 kB
        
        MgO-k2-1.pdos
        
        61.0 kB
        
        MgO-pos-1.xyz
        
        58.1 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        3.8 MB
        
        MgO.xyz
        
        5.4 kB
        
        rtddft_triplet_T1u
        
        MgO-RESTART.tdwfn
        
        106.8 MB
        
        MgO-RESTART.wfn
        
        15.9 MB
        
        MgO-pos-1.xyz
        
        99.6 kB
        
        MgO.inp
        
        2.1 kB
        
        MgO.out
        
        1.2 MB
        
        MgO.xyz
        
        5.4 kB
  - srLDA
    - README.txt
      
      258 Bytes
    - as_2_5
      - conv_2x2x2
        
        mu_0.14
        
        fci
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        4.2 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        160.4 kB
        
        MgO.xyz
        
        2.8 kB
        
        qiskit.log
        
        32.9 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-1_0.fcidump
        
        17.6 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        210.7 kB
        
        MgO.xyz
        
        2.8 kB
        
        qiskit.log
        
        8.3 kB
        
        vqe
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        4.2 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        162.3 kB
        
        MgO.xyz
        
        2.8 kB
        
        qiskit.log
        
        84.2 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-1_0.fcidump
        
        17.6 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        210.7 kB
        
        MgO.xyz
        
        2.8 kB
        
        qiskit.log
        
        59.9 kB
      - prim_2x2x2
        
        mu_0.14
        
        fci
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        4.6 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        118.1 kB
        
        MgO.xyz
        
        724 Bytes
        
        qiskit.log
        
        11.5 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-1_0.fcidump
        
        19.6 kB
        
        MgO.inp
        
        3.6 kB
        
        MgO.out
        
        129.6 kB
        
        MgO.xyz
        
        727 Bytes
        
        qiskit.log
        
        7.9 kB
        
        vqe
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        4.7 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        111.0 kB
        
        MgO.xyz
        
        724 Bytes
        
        qiskit.log
        
        77.9 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-1_0.fcidump
        
        19.4 kB
        
        MgO.inp
        
        3.6 kB
        
        MgO.out
        
        138.9 kB
        
        MgO.xyz
        
        727 Bytes
        
        qiskit.log
        
        58.2 kB
      - prim_3x3x3
        
        mu_0.14
        
        fci
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        5.5 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        165.4 kB
        
        MgO.xyz
        
        2.3 kB
        
        qiskit.log
        
        16.0 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-1_0.fcidump
        
        19.7 kB
        
        MgO.inp
        
        3.6 kB
        
        MgO.out
        
        189.6 kB
        
        MgO.xyz
        
        2.3 kB
        
        qiskit.log
        
        7.9 kB
        
        vqe
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        5.5 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        157.7 kB
        
        MgO.xyz
        
        2.3 kB
        
        qiskit.log
        
        81.3 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-1_0.fcidump
        
        19.7 kB
        
        MgO.inp
        
        3.6 kB
        
        MgO.out
        
        189.6 kB
        
        MgO.xyz
        
        2.3 kB
        
        qiskit.log
        
        61.3 kB
      - prim_4x4x4
        
        mu_0.14
        
        fci
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        5.5 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        235.4 kB
        
        MgO.xyz
        
        5.4 kB
        
        README.txt
        
        99 Bytes
        
        hfcut_5
        
        MgO-1_0.fcidump
        
        5.5 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        231.1 kB
        
        MgO.xyz
        
        5.4 kB
        
        qiskit.log
        
        31.7 kB
        
        qiskit.log
        
        33.7 kB
        
        uks_triplet@3T1u
        
        MgO-1_0.fcidump
        
        19.8 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        318.2 kB
        
        MgO.xyz
        
        5.4 kB
        
        qiskit.log
        
        8.3 kB
        
        vqe
        
        rks_singlet@1Ag
        
        MgO-1_0.fcidump
        
        5.5 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        227.2 kB
        
        MgO.xyz
        
        5.4 kB
        
        qiskit.log
        
        84.5 kB
        
        uks_triplet@3T1u
        
        MgO-1_0.fcidump
        
        19.8 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        319.8 kB
        
        MgO.xyz
        
        5.4 kB
        
        qiskit.log
        
        59.3 kB
    - scf
      - conv_2x2x2
        
        mu_0.14
        
        rks@1Ag
        
        MgO-RESTART.wfn
        
        2.1 MB
        
        MgO-k1-1.pdos
        
        25.7 kB
        
        MgO-k2-1.pdos
        
        30.4 kB
        
        MgO-k3-1.pdos
        
        25.7 kB
        
        MgO-k4-1.pdos
        
        30.4 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        143.3 kB
        
        MgO.xyz
        
        2.8 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-RESTART.wfn
        
        4.1 MB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        188.3 kB
        
        MgO.xyz
        
        2.8 kB
      - prim_2x2x2
        
        mu_0.14
        
        rks@1Ag
        
        MgO-RESTART.wfn
        
        189.7 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        104.2 kB
        
        MgO.xyz
        
        724 Bytes
        
        uks_triplet_T1u@3T1u
        
        MgO-RESTART.wfn
        
        377.7 kB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        147.3 kB
        
        MgO.xyz
        
        727 Bytes
      - prim_3x3x3
        
        mu_0.14
        
        rks@1Ag
        
        MgO-RESTART.wfn
        
        1.5 MB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        139.8 kB
        
        MgO.xyz
        
        2.3 kB
        
        uks_triplet_T1u@3T1u
        
        MgO-RESTART.wfn
        
        3.0 MB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        174.8 kB
        
        MgO.xyz
        
        2.3 kB
      - prim_4x4x4
        
        mu_0.14
        
        rks@1Ag
        
        MgO-RESTART.wfn
        
        7.7 MB
        
        MgO.inp
        
        3.7 kB
        
        MgO.out
        
        199.7 kB
        
        MgO.xyz
        
        5.4 kB
        
        README.txt
        
        99 Bytes
        
        hfcut_5
        
        MgO-k1-1.pdos
        
        51.5 kB
        
        MgO-k2-1.pdos
        
        61.0 kB
        
        MgO-k3-1.pdos
        
        51.5 kB
        
        MgO-k4-1.pdos
        
        61.0 kB
        
        MgO.inp
        
        4.1 kB
        
        MgO.out
        
        205.3 kB
        
        MgO.xyz
        
        5.4 kB
        
        uks_triplet@3T1u
        
        MgO-RESTART.wfn
        
        15.3 MB
        
        MgO.inp
        
        3.8 kB
        
        MgO.out
        
        287.2 kB
        
        MgO.xyz
        
        5.4 kB
- client-pyscf-fci.py
  
  2.8 kB
- client-vqe-ucc.py
  
  5.0 kB
- data_MgO.ods
  
  74.7 kB
- pristine
  - README.txt
    
    360 Bytes
  - geo
    - MgO_conv_2x2x2.xyz
      
      2.8 kB
    - MgO_prim_2x2x2.xyz
      
      730 Bytes
    - MgO_prim_3x3x3.xyz
      
      2.3 kB
    - MgO_prim_4x4x4.xyz
      
      5.4 kB
  - pbe
    - cell_opt
      - README.txt
        
        226 Bytes
      - conv_2x2x2
        
        ccrgb-T
        
        MgO-RESTART.wfn
        
        4.0 MB
        
        MgO-k1-1.pdos
        
        30.8 kB
        
        MgO-k2-1.pdos
        
        30.8 kB
        
        MgO-pos-1.xyz
        
        16.8 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        327.0 kB
        
        MgO.xyz
        
        2.5 kB
      - prim_2x2x2
        
        ccgrb-T
        
        MgO-RESTART.wfn
        
        282.9 kB
        
        MgO-k1-1.pdos
        
        8.7 kB
        
        MgO-k2-1.pdos
        
        8.7 kB
        
        MgO-pos-1.xyz
        
        6.5 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        217.4 kB
        
        MgO.xyz
        
        674 Bytes
      - prim_3x3x3
        
        ccgrb-T
        
        MgO-RESTART.wfn
        
        2.9 MB
        
        MgO-k1-1.pdos
        
        26.2 kB
        
        MgO-k2-1.pdos
        
        26.2 kB
        
        MgO-pos-1.xyz
        
        17.8 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        308.0 kB
        
        MgO.xyz
        
        2.2 kB
      - prim_4x4x4
        
        ccgrb-T
        
        MgO-RESTART.wfn
        
        15.8 MB
        
        MgO-k1-1.pdos
        
        60.2 kB
        
        MgO-k2-1.pdos
        
        60.2 kB
        
        MgO-pos-1.xyz
        
        41.8 kB
        
        MgO.inp
        
        2.0 kB
        
        MgO.out
        
        568.7 kB
        
        MgO.xyz
        
        5.4 kB
  - srLDA
    - README.txt
      
      78 Bytes
    - prim_4x4x4
      - ccgrb-T
        
        README.txt
        
        206 Bytes
        
        mu_0.1
        
        MgO-k1-1.pdos
        
        59.2 kB
        
        MgO-k2-1.pdos
        
        59.2 kB
        
        MgO.inp
        
        2.8 kB
        
        MgO.out
        
        219.1 kB
        
        MgO.xyz
        
        5.4 kB
        
        mu_0.14
        
        MgO-k1-1.pdos
        
        59.2 kB
        
        MgO-k2-1.pdos
        
        59.2 kB
        
        MgO.inp
        
        2.8 kB
        
        MgO.out
        
        216.6 kB
        
        MgO.xyz
        
        5.4 kB
        
        mu_0.15
        
        MgO-k1-1.pdos
        
        59.2 kB
        
        MgO-k2-1.pdos
        
        59.2 kB
        
        MgO.inp
        
        2.8 kB
        
        MgO.out
        
        217.6 kB
        
        MgO.xyz
        
        5.4 kB
        
        mu_0.3
        
        MgO-k1-1.pdos
        
        59.2 kB
        
        MgO-k2-1.pdos
        
        59.2 kB
        
        MgO.inp
        
        2.8 kB
        
        MgO.out
        
        236.5 kB
        
        MgO.xyz
        
        5.4 kB
        
        mu_0.5
        
        MgO-k1-1.pdos
        
        59.2 kB
        
        MgO-k2-1.pdos
        
        59.2 kB
        
        MgO.inp
        
        2.8 kB
        
        MgO.out
        
        216.3 kB
        
        MgO.xyz
        
        5.4 kB

data.zip