Comparisons
MOL1
Orientation
45degACW
45degCW
BRC
EGC
EGSMGC
F_EGS
F_MGS
HGC
MGC
MGSMGC
SRC
UR
Final energy/eV
ORIG_TOL
VAR_TOL
-242687.8589 -242687.7679
-242687.048 -242687.0955
-242687.9253 -242687.8573
-242687.5019 -242687.5712
-242687.4572 -242687.3615
-242687.4328 -242687.3362
-242687.8033
-242687.706
-242688.0088 -242687.8262
-242687.295 -242687.2006
-242687.5793 -242687.4877
-242686.8331 -242686.7407
-242687.2566 -242687.1647
MOL3
Orientation
45degACW
45degCW
BRC
EGC
EGSMGC
F_EGS
F_MGS
HGC
MGC
MGSMGC
NGC
SRC
UR
Final energy/eV
ORIG_TOL
VAR_TOL
-243244.3209 -243244.2275
-243238.385 -243238.2614
-243244.3119 -243244.6808
-243242.3428 -243242.3344
-243244.034 -243243.923
-243244.1335 -243244.4042
-243242.7921 -243242.6871
-243243.3946 -243243.2726
-243244.2097 -243244.1139
-243244.0282 -243243.923
-243243.6494 -243243.6015
-243242.3014 -243242.1999
-243244.1936 -243244.0932
MOL2
Orientation
45degACW
45degCW
BRC
EGC
F_EGS
F_SS
HGC
SC
SRC
UR
Final energy/eV
ORIG_TOL
VAR_TOL
-242401.6421 -242401.5388
-242401.5818 -242401.4909
-242401.8278 -242401.7794
-242402.2186 -242402.8274
-242401.5555 -242401.0451
-242400.4775
-242400.456
-242402.5019 -242402.5228
-242401.087 -242400.9687
-242401.1535 -242401.0347
-242400.5759
-242400.465
MOL4
Orientation
45degACW
45degCW
BRC
EGC
F_EGS
F_SS
HGC
NGC
SRC
SC
UR
Final energy/eV
ORIG_TOL
VAR_TOL
-242959.5255 -242959.4148
-242958.2866 -242958.0882
-242958.6154 -242959.9571
-242959.5623 -242959.371
-242958.4609 -242958.1257
-242958.515 -242958.3895
-242959.301 -242959.2114
-242958.6342 -242961.9789
-242953.2197 -242953.0997
-242959.9199 -242961.6275
-242958.5079 -242958.4016
Most negative
Least negative
Unconverged
value
Finished
unconverged
after re-run
Differences in final
energy between
tolerances
MOL1
-0.0909694
-0.0475059
-0.0680038
-0.0692621
-0.0956635
-0.0966442
-0.097272
-0.1826428
-0.0943352
-0.0915991
-0.0923886
-0.091978
MOL2
-0.1033236
-0.0908663
-0.0483895
-0.6088242
-0.5104019
-0.0214793
-0.0208933
-0.118244
-0.1187994
-0.1108902
MOL3
-0.0933444
-0.1236002
-0.3688918
-0.0084342
-0.1110386
-0.270756
-0.1050374
-0.1219842
-0.0957978
-0.1051974
-0.0479285
-0.1014775
-0.100336
MOL4
-0.1107258
-0.1983209
-1.3417103
-0.191207
-0.3351571
-0.1254742
-0.0895904
-3.3447308
-0.1199764
-1.7075924
-0.1063227
Differences between most negative value and other
values
MOL1 ORIG_TOL: HGC
Value subtracted by
subtracted
BRC
-0.0835031
45degACW
-0.1499168
F_MGS
-0.205559
MGSMGC
-0.4295347
EGC
-0.5069229
EGSMGC
-0.5516391
F_EGS
-0.575998
MGC
-0.7138731
UR
-0.752189
45degCW
-0.9608074
SRC
-1.1757447
/326
-0.000256144
-0.000459867
-0.000630549
-0.001317591
-0.001554978
-0.001692144
-0.001766865
-0.002189795
-0.002307328
-0.002947262
-0.003606579
Differences between most negative value and other
values
MOL1 VAR_TOL: BRC
Value subtracted by
subtracted /326
HGC
-0.0311359 -9.55089E-05
45degACW
-0.0893793 -0.00027417
F_MGS
-0.1513241 -0.000464184
EGC
-0.2861539 -0.000877773
MGSMGC
-0.3696269 -0.001133825
EGSMGC
-0.4957957 -0.001520846
F_EGS
-0.5211353 -0.001598575
MGC
-0.6567014 -0.002014421
UR
-0.6926601 -0.002124724
45degCW
-0.7617946 -0.002336793
SRC
-1.1166264 -0.003425234
First value under -0.001
Most negative value
(difference tables)
Differences between most negative value and
other values
MOL2 ORIG_TOL: HGC
Value subtracted by
subtracted
EGC
-0.2833105
BRC
-0.674081
45degACW
-0.8598378
45degCW
-0.9201044
F_EGS
-0.94642
SRC
-1.3484063
SC
-1.4149623
UR
-1.9260446
F_SS
-2.0243924
/318
-0.00089
-0.00212
-0.0027
-0.00289
-0.00298
-0.00424
-0.00445
-0.00606
-0.00637
Differences between most negative value and
other values
MOL2 VAR_TOL: EGC
Value subtracted by
subtracted /318
HGC
-0.3046204 -0.00096
BRC
-1.0479842 -0.0033
45degACW
-1.2886751 -0.00405
45degCW
-1.3364844 -0.0042
F_EGS
-1.7823356 -0.0056
SRC
-1.7927194 -0.00564
SC
-1.85872 -0.00585
UR
-2.3624485 -0.00743
F_SS
-2.3713854 -0.00746
Differences between most negative value and
other values
MOL3 ORIG_TOL: 45degACW
Value subtracted by
subtracted /330
BRC
-0.0090124 -2.7E-05
MGC
-0.111208 -0.00034
UR
-0.1273212 -0.00039
F_EGS
-0.1874273 -0.00057
EGSMGC
-0.2868744 -0.00087
MGSMGC
-0.292657 -0.00089
NGC
-0.6715043 -0.00203
HGC
-0.9263008 -0.00281
F_MGS
-1.528752 -0.00463
EGC
-1.9780384 -0.00599
SRC
-2.0194661 -0.00612
45degCW
-5.9358507 -0.01799
Differences between most negative value and
other values
MOL3 VAR_TOL: BRC
Value subtracted by
subtracted /330
F_EGS
-0.2765507 -0.00084
45degACW
-0.4532238 -0.00137
MGC
-0.5668852 -0.00172
UR
-0.5875366 -0.00178
MGSMGC
-0.7577338 -0.0023
EGSMGC
-0.7577924 -0.0023
NGC
-1.0793122 -0.00327
HGC
-1.4081644 -0.00427
F_MGS
-1.9936688 -0.00604
EGC
-2.346352 -0.00711
SRC
-2.480823 -0.00752
45degCW
-6.4193303 -0.01945
Differences between most negative value and
other values
MOL4 ORIG_TOL: SS(SC)
Value subtracted by
subtracted
EGC
-0.3576235
45degACW
-0.3943784
HGC
-0.6188423
NGC
-1.2856724
BRC
-1.3044907
F_SS
-1.4048591
UR
-1.4119817
F_EGS
-1.4590026
45degCW
-1.6333188
SRC
-6.7002213
/322
-0.00111
-0.00122
-0.00192
-0.00399
-0.00405
-0.00436
-0.00439
-0.00453
-0.00507
-0.02081
Differences between most negative value and
other values
MOL4 VAR_TOL: NGC
Value subtracted by
subtracted /322
SS(SC)
-0.351466 -0.00109
BRC
-2.0218388 -0.00628
45degACW
-2.5641626 -0.00796
EGC
-2.6078889 -0.0081
HGC
-2.7674911 -0.00859
UR
-3.5773628 -0.01111
F_SS
-3.5893917 -0.01115
F_EGS
-3.8532181 -0.01197
45degCW
-3.8906981 -0.01208
SRC
-8.8792561 -0.02758
The results for the energy convergence
comparisons are varied between both
molecule and tolerance at more negative
values, however between tolerances the less
negative values show similar differences from
the most negative orientation.
MOL1 final energies
Orientation of molecule
-242686
Energy/eV
UR
SRC
MGSMGC
MGC
HGC
F_MGS
F_EGS
EGSMGC
EGC
BRC
45degCW
45degACW
-242686.5
-242687
ORIG_TOL/eV
-242687.5
VAR_TOL/eV
-242688
-242688.5
Differences in final energy between
tolerances MOL1
0
-0.05
Difference in final
energy/eV
-0.1
-0.15
-0.2
HGC
BRC
45degACW
F_MGS
MGSMGC
EGC
EGSMGC
F_EGS
MGC
UR
45degCW
SRC
-242688.009
-242687.925
-242687.859
-242687.803
-242687.579
-242687.502
-242687.457
-242687.433
-242687.295
-242687.257
-242687.048
-242686.833
-242687.826
-242687.857
-242687.768
-242687.706
-242687.488
-242687.571
-242687.362
-242687.336
-242687.201
-242687.165
-242687.096
-242686.741
-0.1826428
-0.0680038
-0.0909694
-0.097272
-0.0915991
-0.0692621
-0.0956635
-0.0966442
-0.0943352
-0.091978
-0.0475059
-0.0923886
MOL2 final energies
Orientation of molecule
-242399
Energy/eV
-242401
UR
SRC
SC
HGC
F_SS
F_EGS
EGC
BRC
-242400.5
45degCW
-242400
45degACW
-242399.5
ORIG_TOL/eV
-242401.5
VAR_TOL/eV
-242402
-242402.5
-242403
-242403.5
Differences in final energy between
tolerances MOL2
0
F_SS
UR
SC
-0.3
SRC
F_EGS
45degCW
45degACW
BRC
-0.2
EGC
HGC
-0.1
Differences in final
energy/eV
-0.4
-0.5
-0.6
-0.7
HGC
EGC
BRC
45degACW
45degCW
F_EGS
SRC
SC
UR
F_SS
-242402.5
-242402.22
-242401.83
-242401.64
-242401.58
-242401.56
-242401.15
-242401.09
-242400.58
-242400.48
-242403
-242403
-242402
-242402
-242401
-242401
-242401
-242401
-242400
-242400
-0.0208933
-0.6088242
-0.0483895
-0.1033236
-0.0908663
-0.5104019
-0.1187994
-0.118244
-0.1108902
-0.0214793
MOL3 final energies
UR
SRC
NGC
MGSMGC
MGC
HGC
F_MGS
F_EGS
EGSMGC
BRC
ORIG_TOL/eV
-243240
VAR_TOL/eV
-243242
-243244
-243246
Differences in final energy between
tolerances MOL3
45degCW
SRC
EGC
F_MGS
HGC
NGC
EGSMGC
UR
MGSMGC
-0.15
F_EGS
-0.1
MGC
-0.05
BRC
0
45degACW
Energy/eV
-243238
45degCW
45degACW
-243236
EGC
Orientation of molecule
-243234
Differences in final
energy/eV
-0.2
-0.25
-0.3
-0.35
-0.4
45degACW
BRC
MGC
UR
F_EGS
EGSMGC
MGSMGC
NGC
HGC
F_MGS
EGC
SRC
45degCW
-243244.32
-243244.31
-243244.21
-243244.19
-243244.13
-243244.03
-243244.03
-243243.65
-243243.39
-243242.79
-243242.34
-243242.3
-243238.39
-243244
-243245
-243244
-243244
-243244
-243244
-243244
-243244
-243243
-243243
-243242
-243242
-243238
-0.0933444
-0.3688918
-0.0957978
-0.100336
-0.270756
-0.1110386
-0.1051974
-0.0479285
-0.1219842
-0.1050374
-0.0084342
-0.1014775
-0.1236002
MOL4 final energies
Orientation of molecule
-242948
Energy/eV
UR
SC
SRC
NGC
HGC
F_SS
F_EGS
EGC
-242954
BRC
-242952
45degCW
45degACW
-242950
-242956
ORIG_TOL/Ev
-242958
VAR_TOL/eV
-242960
-242962
-242964
Differences in final energy between
tolerances MOL4
0
SRC
45degCW
F_EGS
UR
F_SS
BRC
NGC
HGC
45degACW
-1.5
EGC
-1
SS(SC)
-0.5
Differences in final
energy/eV
-2
-2.5
-3
-3.5
-4
SS(SC)
EGC
45degACW
HGC
NGC
BRC
F_SS
UR
F_EGS
45degCW
SRC
-242959.92
-242959.56
-242959.53
-242959.3
-242958.63
-242958.62
-242958.52
-242958.51
-242958.46
-242958.29
-242953.22
-242962
-242959
-242959
-242959
-242962
-242960
-242958
-242958
-242958
-242958
-242953
-1.70759
-0.19121
-0.11073
-0.08959
-3.34473
-1.34171
-0.12547
-0.10632
-0.33516
-0.19832
-0.11998