Re: Problem in MCI calculation with NAO basis

dummy@example.com (sobereva) — Thu, 11 Sep 2025 15:03:39 +0000

Change the last line to: $NBO AONAO DMNAO $END

Re: Problem in MCI calculation with NAO basis

dummy@example.com (patrashantigopal) — Thu, 11 Sep 2025 13:59:24 +0000

Still, an error is coming.

Re: Problem in MCI calculation with NAO basis

dummy@example.com (sobereva) — Thu, 04 Sep 2025 09:53:19 +0000

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.

Problem in MCI calculation with NAO basis

dummy@example.com (patrashantigopal) — Thu, 04 Sep 2025 09:50:57 +0000

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

Multiwfn forum / Problem in MCI calculation with NAO basis

Re: Problem in MCI calculation with NAO basis

Re: Problem in MCI calculation with NAO basis

Re: Problem in MCI calculation with NAO basis

Problem in MCI calculation with NAO basis