NRT for selected reference structures

NRT for selected reference structures

Postby Elb » Mon May 13, 2019 6:41 am

Is it possible to perform the NRT analysis only with structures specified in $NRTSTR? I tried to use the option 'NRTTHR=101%', but it prevents searching and using additional structures only for small molecules. I used the following input file (Firefly package, NBO ver. 5.G):

$CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=100 $END
$SYSTEM MWORDS=230 TIMLIM=100000 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$STATPT nprt=9 npun=-2 $END
$LICENSE NBOLID=108 $END
$NBO bndidx NRT NRTTHR=101% $END
$NRTSTR
STR ! Cl-Si
LONE 2 3 3 2 4 2 5 1 END
BOND S 1 2 S 1 6 S 1 7 S 1 8 D 3 9 S 4 10 S 4 12 S 5 6 S 5 9 S 5 12
S 6 15 S 6 16 S 7 26 S 7 27 S 7 28 S 8 23 S 8 24 S 8 25 S 9 10
S 10 11 S 10 29 S 11 30 S 11 31 S 11 32 S 12 13 S 12 14 S 13 17
S 13 18 S 13 19 S 14 20 S 14 21 S 14 22 END
END
STR ! Si-O
LONE 2 4 3 1 4 2 5 1 END
BOND S 1 3 S 1 6 S 1 7 S 1 8 D 3 9 S 4 10 S 4 12 S 5 6 S 5 9 S 5 12
S 6 15 S 6 16 S 7 26 S 7 27 S 7 28 S 8 23 S 8 24 S 8 25 S 9 10
S 10 11 S 10 29 S 11 30 S 11 31 S 11 32 S 12 13 S 12 14 S 13 17
S 13 18 S 13 19 S 14 20 S 14 21 S 14 22 END
END
$END
$SCF DIRSCF=.TRUE. $END
$GUESS GUESS=HUCKEL $END
$DATA
CO, add and opt H, B3PW91/6-311G(d,p), HF/6-311G** NBO and NRT
C1
Si 14.0 0.228880 1.944928 0.025234
Cl 17.0 -1.234046 3.525529 0.071782
O 8.0 1.673362 -0.014510 -0.255393
O 8.0 -0.089341 -3.039409 0.028362
N 7.0 -0.425630 -0.808147 0.025385
C 6.0 -1.009430 0.519147 -0.099364
C 6.0 1.335109 2.281629 1.479162
C 6.0 1.373430 2.290804 -1.396340
C 6.0 0.865232 -0.949752 -0.253547
C 6.0 1.164251 -2.424380 -0.401736
C 6.0 2.257569 -2.946670 0.470940
C 6.0 -1.152738 -2.088683 0.022191
C 6.0 -1.971512 -2.261239 1.287241
C 6.0 -1.986815 -2.254765 -1.221954
H 1.0 -1.374843 0.607037 -0.980893
H 1.0 -1.568309 0.632858 0.559176
H 1.0 -2.396819 -3.075673 1.268210
H 1.0 -1.380912 -2.107710 2.116942
H 1.0 -2.623623 -1.657430 1.312945
H 1.0 -2.677048 -1.573782 -1.205216
H 1.0 -2.357364 -3.130120 -1.197898
H 1.0 -1.377070 -2.091131 -1.963192
H 1.0 1.172091 1.689725 -2.287547
H 1.0 2.385845 2.061669 -1.069744
H 1.0 1.327374 3.342724 -1.699227
H 1.0 1.668205 3.320248 1.387141
H 1.0 2.201931 1.623503 1.423253
H 1.0 0.876388 2.178498 2.467199
H 1.0 1.351341 -2.651113 -1.460668
H 1.0 2.048068 -2.722823 1.518714
H 1.0 3.212368 -2.488636 0.199943
H 1.0 2.343502 -4.028994 0.356291
$END
Elb
 
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Joined: Mon May 13, 2019 2:29 am

Re: NRT for selected reference structures

Postby ericg » Wed May 15, 2019 12:15 pm

NRTTHR=101% cannot be used with NRT in NBO 5.G to disable structure generation. Percentage thresholds for NRTTHR were not implemented until NBO6.

Instead, you might try something like "NRTTHR=10000" with 5.G. NRT will only generate additional structures, beyond those listed in the $NRTSTR keylist, if any delocalization exceeds 10000 kcal/mol (highly unlikely).

Even better, get a copy of NBO7, which was released in November 2018. NBO7 has vastly improved (far more robust and efficient) NRT. NRTE2=off (NRTE2 replaces the obsolete NRTTHR keyword in NBO7) disables the generation of secondary structures from the parent (reference) structures you provide in $NRTSTR. You can use NBO7 with Firefly/NBO 5.G by requesting that 5.G write an ARCHIVE file (FILE47). FILE47 can then serve as input for NBO7.

Eric
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Re: NRT for selected reference structures

Postby Elb » Thu May 16, 2019 12:41 am

Thanks!
Elb
 
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