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#1 2025-09-04 09:50:57
- patrashantigopal
- Member
- Registered: 2019-03-23
- Posts: 13
Problem in MCI calculation with NAO basis
Unable to calculate MCI on the NAO basis. Here is the input:
%chk=In_Mn5_EDDB.chk
%mem=10GB
%nprocshared=16
# rb3lyp/def2tzvp pop=nbo7read
In_Mn5_EDDB
-2 1
In 0.00005000 0.06079400 0.02957300
Mn 1.64018400 2.12543500 -0.15045300
Mn -1.62674000 2.13583500 -0.14858000
Mn -2.44366500 -0.87935400 0.49406600
Mn -0.00740500 -2.48833500 -0.69715700
Mn 2.43762700 -0.89380800 0.49592800
C 1.51931600 1.81111400 -1.95335300
O 1.51749700 1.68408200 -3.10499500
C 1.57745400 2.21933300 1.68455600
O 1.57825800 2.33887300 2.83848900
C 3.41154900 2.25448600 -0.27969300
O 4.54882500 2.45100900 -0.43512600
C 1.45751300 3.88804900 -0.34377400
O 1.48545800 5.04581400 -0.46287500
C -1.43268400 3.89760700 -0.33850800
O -1.45305300 5.05581700 -0.45482400
C -1.56342700 2.22651600 1.68655000
O -1.56341400 2.34438700 2.84064900
C -3.39722900 2.27672500 -0.27756500
O -4.53316700 2.48102800 -0.43277500
C -1.50788600 1.82320000 -1.95191200
O -1.50684000 1.69743800 -3.10370700
C -1.77109000 -0.80722200 2.19451200
O -1.46013200 -0.78997300 3.31083800
C -3.02636800 -2.54126500 0.76826200
O -3.48122400 -3.58424700 1.01486000
C -3.96473500 -0.16078900 1.08431800
O -4.97908900 0.19951800 1.52769700
C -2.90799800 -0.82989400 -1.28930700
O -3.26245100 -0.83075100 -2.39372200
C -1.30755000 -3.55424400 -1.29197800
O -2.08752200 -4.29050800 -1.74498200
C -0.00992500 -3.13304700 1.03043200
O -0.01163700 -3.59508100 2.09503100
C 1.28739600 -3.56139700 -1.29077000
O 2.06375800 -4.30198500 -1.74293400
C -0.00454600 -1.57070500 -2.27950300
O -0.00311700 -1.06896800 -3.32534800
C 2.90391700 -0.84852300 -1.28707500
O 3.25934900 -0.85232600 -2.39116500
C 3.00982800 -2.55907800 0.77199700
O 3.45786100 -3.60474100 1.01972100
C 3.96233300 -0.18389200 1.08726400
O 4.97822100 0.17091500 1.53157200
C 1.76400000 -0.81585000 2.19567900
O 1.45221000 -0.79529300 3.31172800
$NBO FILE=In_Mn5_EDDB DMNAO=W49 $END
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#2 2025-09-04 09:53:19
Re: Problem in MCI calculation with NAO basis
Perhaps you loaded a wrong file. You should use Gaussian output file rather than fch file as input file in this analysis, as illustrated in Section 4.9.4 of Multiwfn manual.
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#3 2025-09-11 13:59:24
- patrashantigopal
- Member
- Registered: 2019-03-23
- Posts: 13
Re: Problem in MCI calculation with NAO basis
Still, an error is coming. 
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