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SCF fails with cc-pvtz basis set #64
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The same thing happens with acetonitrile. Input: C 0.5534158569E+01 0.6730698228E+01 0.5166842228E+01 Output:
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I have fixed this problem in serial and MPI versions. The cause was wrong Boys function values computed for high angular momentum ERIs. This has been resolved in issue #84. The acetnotirile HF/CC-pVTZ example now converges nicely.
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In CUDA version, fixing FmT partially solves the issue (eg. water90 B3LYP/DEF2-SVPD). However, there is a second issue related to f kernels, which requires further investigation. Until this is resolved, we will temporarily disable energy calculations with f functions in CUDA version. |
The following calculation fails after two SCF iterations.
Input:
HF BASIS=cc-pvtz cutoff=1.0e-9 denserms=1.0e-6 zmake ENERGY DIPOLE CHARGE=+1
C -2.74724163 -0.83655480 0.85891890
C -1.45690243 -0.47166414 0.99917288
C -0.62772841 -0.22145348 -0.15324144
C 0.68944541 0.15260156 -0.20171919
C 1.48823343 0.36448923 0.95078019
N 2.73140279 0.71794292 0.90370531
H 1.15299007 0.29662735 -1.16123028
H -1.11028708 -0.34629454 -1.10667741
H 1.08266370 0.23672479 1.93583665
H -1.04825008 -0.36804581 1.98774361
H 3.26866760 0.85959058 1.73675486
H 3.20838915 0.86445595 0.03379823
H -3.36885475 -1.02411938 1.71303219
H -3.20113376 -0.95331433 -0.10812450
Output:
@ Begin Energy Calculation
NCYC ENERGY DELTA_E SCF_TIME DII_CYC DII_TIME O_TIME DIAG_TIME MAX_ERR RMS_CHG MAX_CHG
| 1 -250.943537035 ------ 1.449 1 0.05 1.39 0.03 0.2731E+01 0.1150E+02 0.7259E+03
| 2 **************** 0.557176E+08 1.796 2 0.06 1.74 0.03 0.1515E+06 0.2701E+02 0.1714E+04
DIIS FAILED !! PERFORM NORMAL SCF. (NOT FATAL.)
| 3 **************** 0.206646E+09 0.843 3 0.06 0.78 0.03 0.1524E+06 0.1093E+02 0.6932E+03
DIIS FAILED !! PERFORM NORMAL SCF. (NOT FATAL.)
QUICK version: v21.03, serial executable
Compiler: GNU/9.3.1
System: Centos 7, 3.10.0-1127.18.2.el7.x86_64
CPU: Intel(R) Xeon(R) CPU E5-2620 v4 @ 2.10GHz
Memory: 64 GB
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