I get "hashv2: key not found" errors when I try to run the TCE MBPT methods with 2eorb. There is code in tce_init.f that is supposed to catch unsupported methods before they produce these errors, but the MBPT methods do not appear to be forbidden. Additionally, this mailing list post made me think that 2eorb must have worked with MBPT at one point: http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2010/05/0016.RE:_NWCHEM_MP4_cc-pVTZ_opt...
I can now confirm that 2eorb worked with MBPT as of version 6.0 but no longer. Here is a sample case:
echo
start bugtest
title "mp4bug"
geometry units angstroms print xyz
symmetry c1
Cl0 0.000000 0.000000 0.000000
H0 1.305815 0.000000 0.000000
end
basis spherical
#Cl cc-pVDZ
#BASIS SET reformatted: [4s,3p,1d]
#origin: db/NWChem.db
Cl0 S
127900.0000000 0.0002412
19170.0000000 0.0018709
4363.0000000 0.0097083
1236.0000000 0.0393153
403.6000000 0.1259320
145.7000000 0.2993410
56.8100000 0.4218860
23.2300000 0.2372010
6.6440000 0.0191531
2.5750000 -0.0033479
0.5371000 0.0009299
Cl0 S
127900.0000000 -0.0000679
19170.0000000 -0.0005218
4363.0000000 -0.0027651
1236.0000000 -0.0111537
403.6000000 -0.0385919
145.7000000 -0.0994848
56.8100000 -0.2013920
23.2300000 -0.1303130
6.6440000 0.5094430
2.5750000 0.6107250
0.5371000 0.0421549
Cl0 S
127900.0000000 0.0000205
19170.0000000 0.0001583
4363.0000000 0.0008336
1236.0000000 0.0033988
403.6000000 0.0116738
145.7000000 0.0309622
56.8100000 0.0629533
23.2300000 0.0460257
6.6440000 -0.2193120
2.5750000 -0.4087730
0.5371000 0.6384650
Cl0 S
0.1938000 1.0000000
Cl0 P
417.6000000 0.0052598
98.3300000 0.0398332
31.0400000 0.1646550
11.1900000 0.3873220
4.2490000 0.4570720
1.6240000 0.1516360
0.5322000 0.0018162
Cl0 P
417.6000000 -0.0014357
98.3300000 -0.0107796
31.0400000 -0.0470075
11.1900000 -0.1110300
4.2490000 -0.1532750
1.6240000 0.0894609
0.5322000 0.5794440
Cl0 P
0.1620000 1.0000000
Cl0 D
0.6000000 1.0000000
#H cc-pVDZ
#BASIS SET reformatted: [2s,1p]
#origin: db/NWChem.db
H0 S
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
H0 S
0.1220000 1.0000000
H0 P
0.7270000 1.0000000
end
scf
singlet
rhf
end
tce
scf
mp4
io ga
2eorb
2emet 4
split 2
freeze atomic
tilesize 15
attilesize 30
end
task scf energy
task tce energy
The embedded basis data is not important. It was just a convenience so I didn't have to set up basis set libraries for the NWChem 6.0 binary for Windows that I found here (I couldn't easily find a Linux binary that old): http://timn.ho.ua/ccs/
The above job completes normally with 6.0. Here is the log: http://pastebin.com/Vp4YV0ia
It fails with 6.5, 6.3, and 6.1, giving a "hashv2: key not found" error. The oldest Linux version I tried was the 6.1 packaged for Debian Wheezy. Unfortunately neither it nor the 6.0 version were yet showing a svn revision in the output, so I can't be more precise about the time of bug introduction.
Here is an example failed execution log from 6.5: http://pastebin.com/hhV1DpkX
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