<div dir="ltr">Hello,<div><br></div><div>When I attempt to run a CCSD(T)-F12 calculation on a triplet system (molecular formula C2H4O5; a complex of two oxygen-centered radicals), the UCCSD calculation (appears to) converge, but then, in the midst of printing out singles amplitudes, the job crashes with a "invalid root" error. I'd greatly appreciate any insight people can offer.</div><div><br clear="all"><div><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap"> Starting UCCSD calculation
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.34939893 -1.29219027 -453.57267714 -1.29219027 -0.04338841 0.14D-01 0.58D-02 1 1 1218.95
2 1.38337775 -1.32655540 -453.60704227 -0.03436513 -0.00593878 0.15D-02 0.15D-02 2 2 1590.25
3 1.41238453 -1.33636589 -453.61685276 -0.00981049 -0.00170527 0.14D-02 0.15D-03 3 3 1952.17
4 1.43550886 -1.34190628 -453.62239315 -0.00554039 -0.00068414 0.53D-03 0.69D-04 4 4 2302.96
5 1.46397450 -1.34569654 -453.62618341 -0.00379026 -0.00020042 0.16D-03 0.19D-04 5 5 2668.20
6 1.48141407 -1.34715137 -453.62763824 -0.00145483 -0.00004451 0.24D-04 0.85D-05 6 6 3028.25
7 1.48917662 -1.34772190 -453.62820877 -0.00057053 -0.00000944 0.38D-05 0.25D-05 6 1 3384.78
8 1.49079725 -1.34785714 -453.62834401 -0.00013524 -0.00000176 0.47D-06 0.55D-06 6 2 3734.44
9 1.49110418 -1.34786767 -453.62835454 -0.00001053 -0.00000032 0.13D-06 0.84D-07 6 3 4117.11
10 1.49138266 -1.34790411 -453.62839098 -0.00003644 -0.00000008 0.41D-07 0.17D-07 6 4 4466.85
11 1.49131863 -1.34788918 -453.62837605 0.00001493 -0.00000003 0.17D-07 0.46D-08 6 5 4833.99
12 1.49136927 -1.34789100 -453.62837787 -0.00000182 -0.00000001 0.52D-08 0.11D-08 6 6 5202.48
13 1.49133409 -1.34788584 -453.62837271 0.00000515 -0.00000000 0.13D-08 0.33D-09 6 2 5554.60
14 1.49133339 -1.34788521 -453.62837208 0.00000063 -0.00000000 0.50D-09 0.98D-10 6 1 5909.45
15 1.49132750 -1.34788498 -453.62837185 0.00000023 -0.00000000 0.30D-09 0.32D-10 6 3 6275.10
16 1.49132620 -1.34788483 -453.62837170 0.00000015 -0.00000000 0.24D-09 0.17D-10 6 1 6660.45
17 1.49132583 -1.34788491 -453.62837178 -0.00000008 -0.00000000 0.18D-09 0.96D-11 6 5 7010.00
18 1.49132777 -1.34788511 -453.62837198 -0.00000020 -0.00000000 0.13D-09 0.74D-11 6 4 7356.76
19 1.49132945 -1.34788520 -453.62837207 -0.00000009 -0.00000000 0.86D-10 0.68D-11 6 6 7718.11
20 1.49133058 -1.34788533 -453.62837221 -0.00000013 -0.00000000 0.35D-10 0.46D-11 6 2 8080.28
21 1.49132978 -1.34788525 -453.62837212 0.00000009 -0.00000000 0.11D-10 0.20D-11 6 3 8432.54
22 1.49132911 -1.34788514 -453.62837201 0.00000011 -0.00000000 0.33D-11 0.90D-12 6 2 8795.79
23 1.49132807 -1.34788506 -453.62837193 0.00000007 -0.00000000 0.57D-12 0.22D-12 6 4 9140.59
24 1.49132777 -1.34788503 -453.62837190 0.00000003 -0.00000000 0.13D-12 0.40D-13 6 1 9511.55
25 1.49132767 -1.34788503 -453.62837190 -0.00000000 -0.00000000 0.90D-13 0.13D-13 6 5 9872.52
26 1.49132755 -1.34788502 -453.62837189 0.00000001 -0.00000000 0.61D-13 0.55D-14 6 6 10251.59
27 1.49132744 -1.34788501 -453.62837188 0.00000001 -0.00000000 0.42D-13 0.31D-14 6 5 10647.77
28 1.49132728 -1.34788500 -453.62837187 0.00000001 -0.00000000 0.27D-13 0.17D-14 6 4 10998.51
29 1.49132724 -1.34788499 -453.62837186 0.00000000 -0.00000000 0.22D-13 0.13D-14 6 3 11339.45
30 1.49132724 -1.34788499 -453.62837186 0.00000000 -0.00000000 0.17D-13 0.11D-14 6 2 11717.92
31 1.49132724 -1.34788499 -453.62837186 -0.00000000 -0.00000000 0.91D-14 0.97D-15 6 1 12079.60
32 1.49132726 -1.34788500 -453.62837187 -0.00000000 -0.00000000 0.52D-14 0.79D-15 6 2 12438.91
33 1.49132730 -1.34788500 -453.62837187 -0.00000000 -0.00000000 0.15D-14 0.36D-15 6 5 12802.34
34 1.49132731 -1.34788500 -453.62837187 0.00000000 -0.00000000 0.73D-15 0.10D-15 6 6 13178.02
Norm of t1 vector: 0.31501296 S-energy: -0.00925163 T1 diagnostic: 0.03325652
D1 diagnostic: 0.14222890
Norm of t2 vector: 0.62617421 P-energy: -1.33863337
Alpha-Beta: -1.02337375
Alpha-Alpha: -0.16194704
Beta-Beta: -0.15331259
Alpha-Beta/S: -0.87003852
Alpha-Beta/T: -0.15333523
Singles amplitudes (print threshold = 0.500E-01):
I SYM. A A T(IA) [Beta-Beta]
11 1 1 0.12817938
14 1 1 -0.12090619
16 1 2 0.18798352
18 1 1 -0.09598105
Fatal error in PMPI_Bcast: Invalid root, error stack:
PMPI_Bcast(1600): MPI_Bcast(buf=0x9c78a048, count=243048, MPI_BYTE, root=95, comm=0x84000002) failed</pre></div>-- <br><div class="gmail_signature"><div dir="ltr">Keith T. Kuwata<br>Professor and Chair of Chemistry<br>Macalester College<br>1600 Grand Avenue<br>Saint Paul, MN 55105<br>(651) 696-6768</div></div>
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