Tom,
I was able to run your input.
Here is the input and snippets of the output.
Cheers, Edo
start cis1
memory stack 1500 mb heap 100 mb global 2000 mb noverify
geometry units bohr
S 0.000000000 0.073468702 -1.957631386
N 0.000000000 -1.017192265 1.304155528
O 0.000000000 0.582796470 2.868174306
H 0.000000000 2.547479474 -1.383337299
end
basis spherical
S library aug-cc-pVDZ
N library aug-cc-pVDZ
O library aug-cc-pVDZ
H library aug-cc-pVDZ
end
scf
singlet
rhf
end
tce
tilesize 8
scf
ccsdt
freeze core atomic
nroots 1
targetsym a'
symmetry
thresh 1.0d-5
dipole
end
task tce energy
date = Wed Sep 12 16:12:45 2012
compiled = Wed_May_30_15:23:08_2012
source = /pic/people/edo/nwchem-6.1
nwchem branch = 6.1
input = nwchem.nw
prefix = cis1.
data base = ./cis1.db
status = startup
nproc = 256
No. of initial right vectors 1
EOM-CCSDT right-hand side iterations
--------------------------------------------------------------
Residuum Omega / hartree Omega / eV Cpu Wall
--------------------------------------------------------------
Iteration 1 using 1 trial vectors
0.6192561515519 0.3965867791628 10.79168 95.5 99.9
Iteration 2 using 2 trial vectors
0.3624777496309 0.2629666980694 7.15569 97.3 101.6
Iteration 3 using 3 trial vectors
0.1561541438865 0.2582011459083 7.02601 98.4 102.7
Iteration 4 using 4 trial vectors
0.1276825777206 0.2513184634665 6.83873 99.5 103.8
Iteration 5 using 5 trial vectors
0.1186184203433 0.2376177392172 6.46591 100.6 105.2
Iteration 6 using 6 trial vectors
0.1188635472437 0.2290289554531 6.23220 101.6 106.1
Iteration 7 using 7 trial vectors
0.1291611505929 0.2197235394909 5.97898 102.9 107.4
Iteration 8 using 8 trial vectors
0.1468880320698 0.2060810964832 5.60775 104.4 108.9
Iteration 9 using 9 trial vectors
0.1251686314517 0.1930716802431 5.25375 105.4 109.9
Iteration 10 using 10 trial vectors
0.1100535263580 0.1861806499752 5.06624 106.4 110.9
Iteration 11 using 11 trial vectors
0.1218304773119 0.1778242760306 4.83885 107.4 112.0
Iteration 12 using 12 trial vectors
0.1497078933265 0.1651713555468 4.49454 109.5 114.1
Iteration 13 using 13 trial vectors
0.1210019112423 0.1521438861275 4.14005 110.0 114.7
Iteration 14 using 14 trial vectors
0.0736948137376 0.1468017646392 3.99468 111.2 115.9
Iteration 15 using 15 trial vectors
0.0406155889687 0.1450461088342 3.94691 112.9 117.5
Iteration 16 using 16 trial vectors
|