I am running a CCSD(T) with aug-cc-pVTZ-PP basis set single point job with nwchem. The total basis function is 954.
There is no problem before it did triple.
However, the triples calculation couldn't proceed,
the error message is "ga_create g_objv failed 0".
I used 255 nodes with 4 cores per node at EMSL.
The input file is attached below.
Hope some one can give me suggestions to figure out the problem and fix that. Thanks a lot.
echo
start mo3o9.ethanol.complex.ccsdt.at
memory stack 1500 mb heap 100 mb global 2000 mb noverify
title "mo3o9.ethanol.complex CCSD(T)/aug-cc-pVTZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0
geometry
MO 0.714207 2.031548 -0.007232
MO 2.307475 -1.049091 0.030346
MO -1.321761 -1.003274 -0.065257
O 0.717072 2.965045 -1.422640
O 0.700697 3.087421 1.319778
O 2.205515 0.849172 0.044627
O -0.775577 0.899103 0.042082
O 2.986805 -1.635643 1.466597
O 3.242802 -1.616334 -1.262012
O -2.010045 -1.740565 -1.426571
O 0.507937 -1.570080 -0.143301
O -1.921222 -1.765465 1.325778
O -3.219413 0.220409 -0.065770
H -3.096979 1.046882 0.423276
C -4.522423 -0.375798 0.225670
H -4.600897 -1.206058 -0.483010
H -4.494516 -0.781630 1.245441
C -5.630007 0.641713 0.036365
H -6.597368 0.161151 0.236592
H -5.527963 1.483792 0.736819
H -5.640933 1.030164 -0.989866
end
basis spherical
H library aug-cc-pVTZ
C library aug-cc-pVTZ
O library aug-cc-pVTZ
- cc-pVTZ-PP
Mo S
170.0690000 0.0004530 -0.0001560 -0.0000750 -0.0002980 0.0000000
16.7338000 -0.0413800 0.0139920 0.0015070 0.0209690 0.0000000
10.4587000 0.2326990 -0.0809630 -0.0536740 -0.1814220 0.0000000
6.5343400 -0.1825190 0.0744540 -0.0331090 0.1285330 0.0000000
3.6793500 -0.4983180 0.1588830 0.5047010 0.7288700 0.0000000
1.0019200 0.7853790 -0.3414150 -1.3515930 -3.4647110 0.0000000
0.4631400 0.5013700 -0.3366740 0.3070100 3.8855920 0.0000000
0.1187270 0.0358290 0.3095560 2.3973260 -1.5475660 0.0000000
0.0595140 -0.0140370 0.6149970 -1.6896850 -0.7618020 0.0000000
0.0270390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
Mo P
20.3080000 -0.0015140 -0.0000830 -0.0000340 0.0001020 0.0000000
12.6907000 0.0221680 -0.0054470 -0.0086930 -0.0158590 0.0000000
5.1195000 -0.1743690 0.0532030 0.0831140 0.1536300 0.0000000
1.3778300 0.4279430 -0.1581500 -0.2494680 -0.5873860 0.0000000
0.6968240 0.4753060 -0.1918290 -0.3235300 -0.6442110 0.0000000
0.3473670 0.2174030 -0.0524490 0.0156020 1.3803170 0.0000000
0.1528190 0.0285240 0.3447620 0.6864390 0.3384870 0.0000000
0.0650490 0.0004610 0.5699340 0.4139530 -0.9969510 0.0000000
0.0273390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
Mo D
22.6032000 0.0013060 -0.0013410 0.0020230 0.0000000
6.3391400 -0.0124380 0.0130470 -0.0206910 0.0000000
2.1776300 0.1035120 -0.1256280 0.2714220 0.0000000
1.1070000 0.2776610 -0.3434410 0.5579390 0.0000000
0.5353720 0.3588570 -0.2978970 -0.2102870 0.0000000
0.2489800 0.3092260 0.2001940 -0.8724070 0.0000000
0.1104090 0.1740360 0.5671490 0.2634070 0.0000000
0.0453770 0.0000000 0.0000000 0.0000000 1.0000000
Mo F
1.2203000 1.0000000 0.0000000
0.3332000 0.0000000 1.0000000
Mo G
0.7324000 1.0000000
- aug-cc-pVTZ-PP
Mo s
0.0123 1.0
Mo p
0.0115 1.0
Mo d
0.0186 1.0
Mo f
0.1186 1.0
Mo g
0.2751 1.0
end
ecp
- ECP28MDF
Mo nelec 28
Mo S
2 10.097000 180.076853
2 4.375670 24.715920
Mo P
2 9.126564 41.227678
2 8.863223 82.452670
2 4.044948 6.345092
2 3.866657 12.458423
Mo D
2 7.535754 19.308744
2 7.278976 28.977674
2 2.763205 3.189516
2 2.772085 4.700169
Mo F
2 6.306633 -7.178888
2 6.356448 -9.745978
end
scf
vectors output mo3o9.ethanol.complex.ccsdt.at.movecs
rhf
singlet
maxiter 100
- thresh 1.0e-10
- tol2e 1.0e-10
end
task scf
ccsd
maxiter 60
thresh 1e-6
freeze 24
end
task ccsd(t)