Okey, thanks anyway !
I'm not sure. I have little experience in using ORCA to perform frequency analysis, I almost always do this by Gaussian, whose CPSCF code is more efficient and robust.
Hello Tian Lu,
For the options available here (https://www.faccts.de/docs/orca/6.0/man … cpscf.html), I tried with DIIS and CG as different solvers but fails.
Wondering what else I could change not to alters results too much?
Perhaps fine-tune CPSCF solver may be helpful, search "CP-SCF Options" in ORCA manual.
Hello,
My input:
! bl3yp ma-def2-tzvp d4 ! tightscf pal8 ! opt freq smd(water) %maxcore 4000 *xyzfile -2 2 excited-state-ea.xyzFails at "POPLE LINEAR EQUATION SOLVER":
POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.6591e+17 ( 31.6 sec 0/ 87 done) ITERATION 1: ||err||_max = 1.1252e+05 ( 31.2 sec 0/ 87 done) ITERATION 2: ||err||_max = 2.7495e+04 ( 31.3 sec 0/ 87 done) ITERATION 3: ||err||_max = 3.3596e+04 ( 31.4 sec 0/ 87 done) ITERATION 4: ||err||_max = 4.2711e+04 ( 31.3 sec 0/ 87 done) ITERATION 5: ||err||_max = 4.1965e+04 ( 31.3 sec 0/ 87 done) ITERATION 6: Error in Gauss_Jordan! Trying to shrink linear equation system (ipert=0, ndel=0)... ||err||_max = 2.7710e+04 ( 31.0 sec 0/ 87 done) ITERATION 7: ||err||_max = 1.4035e+05 ( 31.2 sec 0/ 87 done) ITERATION 8: ||err||_max = 5.3829e+04 ( 31.1 sec 0/ 87 done) ITERATION 9: ||err||_max = 8.8313e+04 ( 31.1 sec 0/ 87 done) ITERATION 10: ||err||_max = 3.3614e+06 ( 30.8 sec 0/ 87 done) ITERATION 11: ||err||_max = 1.0903e+05 ( 31.0 sec 0/ 87 done) ITERATION 12: ||err||_max = 2.8663e+04 ( 31.1 sec 0/ 87 done) ITERATION 13: ||err||_max = 2.2210e+06 ( 31.0 sec 0/ 87 done) ITERATION 14: ||err||_max = 1.5218e+05 ( 31.1 sec 0/ 87 done) ITERATION 15: ||err||_max = 8.2094e+04 ( 31.0 sec 0/ 87 done) ITERATION 16: ||err||_max = 6.3497e+04 ( 31.2 sec 0/ 87 done) ITERATION 17: ||err||_max = 7.8714e+05 ( 31.1 sec 0/ 87 done) ITERATION 18: ||err||_max = 1.0635e+05 ( 31.2 sec 0/ 87 done) ITERATION 19: ||err||_max = 1.8134e+04 ( 31.2 sec 0/ 87 done) ITERATION 20: ||err||_max = 2.0301e+04 ( 31.3 sec 0/ 87 done) ITERATION 21: ||err||_max = 1.0639e+05 ( 31.1 sec 0/ 87 done) ITERATION 22: ||err||_max = 5.4573e+04 ( 31.1 sec 0/ 87 done) ITERATION 23: ||err||_max = 1.8056e+05 ( 31.2 sec 0/ 87 done) ITERATION 24: ||err||_max = 1.2205e+05 ( 31.1 sec 0/ 87 done) ITERATION 25: ||err||_max = 4.5604e+04 ( 30.9 sec 0/ 87 done) ITERATION 26: ||err||_max = 7.2419e+04 ( 31.1 sec 0/ 87 done) ITERATION 27: ||err||_max = 3.3379e+04 ( 31.4 sec 0/ 87 done) ITERATION 28: ||err||_max = 2.6386e+04 ( 31.2 sec 0/ 87 done) ITERATION 29: ||err||_max = 1.7732e+04 ( 31.1 sec 0/ 87 done) ITERATION 30: ||err||_max = 9.2973e+03 ( 31.2 sec 0/ 87 done) ITERATION 31: ||err||_max = 6.8638e+03 ( 31.3 sec 0/ 87 done) ITERATION 32: ||err||_max = 3.7657e+05 ( 31.3 sec 0/ 87 done) ITERATION 33: ||err||_max = 1.7337e+05 ( 31.4 sec 0/ 87 done) ITERATION 34: ||err||_max = 1.4979e+05 ( 31.5 sec 0/ 87 done) ITERATION 35: ||err||_max = 7.8054e+04 ( 31.3 sec 0/ 87 done) ITERATION 36: ||err||_max = 2.4582e+04 ( 31.3 sec 0/ 87 done) ITERATION 37: ||err||_max = 2.1026e+04 ( 31.3 sec 0/ 87 done) ITERATION 38: ||err||_max = 2.5480e+04 ( 31.5 sec 0/ 87 done) ITERATION 39: ||err||_max = 4.7503e+04 ( 31.6 sec 0/ 87 done) ITERATION 40: ||err||_max = 1.7864e+04 ( 31.5 sec 0/ 87 done) ITERATION 41: ||err||_max = 1.5097e+04 ( 31.6 sec 0/ 87 done) ITERATION 42: ||err||_max = 4.1668e+04 ( 31.6 sec 0/ 87 done) ITERATION 43: ||err||_max = 1.1161e+04 ( 31.5 sec 0/ 87 done) ITERATION 44: ||err||_max = 1.0860e+04 ( 31.9 sec 0/ 87 done) ITERATION 45: ||err||_max = 1.2447e+04 ( 31.9 sec 0/ 87 done) ITERATION 46: ||err||_max = 1.1827e+05 ( 31.9 sec 0/ 87 done) ITERATION 47: ||err||_max = 1.2149e+06 ( 31.6 sec 0/ 87 done) ITERATION 48: ||err||_max = 1.0375e+06 ( 31.8 sec 0/ 87 done) ITERATION 49: ||err||_max = 3.4252e+04 ( 31.8 sec 0/ 87 done) ITERATION 50: ||err||_max = 1.7373e+04 ( 31.9 sec 0/ 87 done) ITERATION 51: ||err||_max = 1.3876e+04 ( 31.8 sec 0/ 87 done) ITERATION 52: ||err||_max = 2.2025e+05 ( 32.2 sec 0/ 87 done) ITERATION 53: ||err||_max = 1.5354e+04 ( 32.0 sec 0/ 87 done)This holds not true for the job without TIGHTSCF but I use it thoroughly so cannot just get rid of it...
What could I do about it?
Thanks.