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20 hours ago •
merzlab
merzlab
Significant HF energy difference for some molecules
The following two molecules show significant energy differences with respect to reference code. This must be investigated.
HF BASIS=def2-svp cutoff=1.0e-9 denserms=1.0e-6 zmake GRADIENT DIPOLE CHARGE=0
Ca -2.34894 0.18924 -0.07555
Cl -1.24894 0.18924 -0.07555
Cl -3.44894 0.18924 -0.07555
HF BASIS=def2-svp cutoff=1.0e-9 denserms=1.0e-6 zmake GRADIENT DIPOLE CHARGE=0
I -2.16216 0.91498 0.70279
H -1.06216 0.91498 0.70279
Energies:
CaCl2 ref: -1590.60839685, quick: -1590.533430982 diff: -0.07496586799993565 au
HI ref: -296.992367764, quick: -2043.888505221 diff: 1746.8961374570001 au
@Altaimorin This appears to stem from the initial guess. Can you please check what's going in the SAD guess code for HI example?
SCF ENERGY
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NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
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| 1 -2040.380744134 ------ 0.172 1 0.00 0.17 0.00 0.6272E+01 0.2985E+01 0.2283E+02
| 2 -2043.768739993 0.338800E+01 0.165 2 0.00 0.16 0.00 0.2339E+00 0.1306E+00 0.1098E+01
| 3 -2043.850347725 0.816077E-01 0.166 3 0.00 0.17 0.00 0.5056E-01 0.3669E-01 0.4801E+00
| 4 -2043.859368718 0.902099E-02 0.164 4 0.00 0.16 0.00 0.2142E-01 0.2448E-01 0.3854E+00
| 5 -2043.865000601 0.563188E-02 0.166 5 0.00 0.17 0.00 0.1995E-01 0.2419E-01 0.3483E+00
| 6 -2043.870097138 0.509654E-02 0.167 6 0.00 0.17 0.00 0.1889E-01 0.8742E-01 0.9680E+00
| 7 -2043.884846993 0.147499E-01 0.167 7 0.00 0.17 0.00 0.9728E-02 0.9932E-02 0.6860E-01
| 8 -2043.884911639 0.646455E-04 0.163 8 0.00 0.16 0.00 0.1021E-01 0.6223E-01 0.8700E+00
| 9 -2043.888213285 0.330165E-02 0.165 9 0.00 0.17 0.00 0.1149E-01 0.1307E-02 0.8289E-02
| 10 -2043.888170491 -.427945E-04 0.164 10 0.00 0.16 0.00 0.1246E-01 0.7905E-03 0.6278E-02
| 11 -2043.888123727 -.467639E-04 0.165 1 0.00 0.16 0.00 0.1340E-01 0.6928E-02 0.4988E-01
| 12 -2043.888424822 0.301095E-03 0.165 2 0.00 0.16 0.00 0.5416E-02 0.5137E-02 0.4081E-01
| 13 -2043.888484196 0.593740E-04 0.165 3 0.00 0.16 0.00 0.2299E-03 0.3334E-03 0.3629E-02
| 14 -2043.888484414 0.217477E-06 0.164 4 0.00 0.16 0.00 0.3836E-04 0.3905E-04 0.4516E-03
| 15 -2043.888484418 0.393711E-08 0.163 5 0.00 0.16 0.00 0.1602E-04 0.2045E-04 0.2302E-03
| 16 -2043.888484418 0.512859E-09 0.164 6 0.00 0.16 0.00 0.1641E-05 0.1811E-05 0.1930E-04
| -------------- 2E-INT CUTOFF CHANGE TO 0.1000E-08 ------------
| 17 -2043.888505221 0.208024E-04 0.166 7 0.00 0.17 0.00 0.2940E-06 0.1073E-07 0.9435E-07
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The difference in SCF energy for HI is due to ECPs. The def2-SVP basis set uses an 18-electron ECP for iodine. We do not support ECPs. Iodine was removed from the basis sets.
The difference in SCF energy for CaCl2 persists. This still needs to be investigated.
