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It works. Thank you very much.
Best regards
Thank you for your immediate response.
Your tutorial at http://sobereva.com/134 is useful in case of drawing the NBO orbitals, which is not what I want.
I will write in more detail my problem.
I want to find the contribution of each atomic orbital to the molecular orbitals through the orbital composition analysis by NAO method provided at Multiwfn.
I typed the three following commands (A, B and C) in the Linux terminal and received the following error:
A) ./Multiwfn P4S6CCSDfNBOread2.FChk
B) 8 (Orbital Composition Analysis)
C) 7 (Orbital composition analysis by natural atomic orbital (NAO) method)
Error: Cannot found MOs in NAO basis in the input file, the input file is invalid for this function! Please read manual carefully
This is close-shell calculation
-10 Return
-1 Define fragment (for option 1)
0 Show composition of an orbital
1 Show fragment contribution in a range of orbitals
2 Select output mode (for option 0), current: Only show core and valence NAOs
I would be grateful for any suggestion or help.
Also, you could download the file P4S6CCSDfNBOread2.FChk in this link https://we.tl/LGrjz0tcOO
Could it be a possible bug of the program?
Thank you for your time.
Dear all,
In the following input file, I want to perform NBO calculation and then an orbital decomposition analysis.
I get this error running Multiwf at the Test.Fchk:
Error: Cannot found MOs in NAO basis in the input file, the input file is invalid for this function! Please read the manual carefully
This is close-shell calculation
Here is my input file:
%chk=P4S6CCSDf.chk
%NProcShared=8
#P pbe1pbe/gen integral(grid=ultrafine) pseudo=read density=current pop=nboread formcheck
LanL08d
0 1
P,-1.2820354831,1.2820354831,1.2820354831
S,0.,0.,2.453134515
S,0.,2.453134515,0.
S,-2.453134515,0.,0.
P,1.2820354831,-1.2820354831,1.2820354831
S,2.453134515,0.,0.
P,1.2820354831,1.2820354831,-1.2820354831
S,0.,0.,-2.453134515
P,-1.2820354831,-1.2820354831,-1.2820354831
S,0.,-2.453134515,0.
P 0
S 1 1.00
1.5160000 1.0000000
S 1 1.00
0.3369000 1.0000000
S 1 1.00
0.1211000 1.0000000
P 1 1.00
3.7050000 1.0000000
P 1 1.00
0.3934000 1.0000000
P 1 1.00
0.1190000 1.0000000
P 1 1.00
0.0298000 1.0000000
D 1 1.00
0.3640000 1.0000000
****
S 0
S 1 1.00
1.8500000 1.0000000
S 1 1.00
0.4035000 1.0000000
S 1 1.00
0.1438000 1.0000000
P 1 1.00
4.9450000 1.0000000
P 1 1.00
0.4870000 1.0000000
P 1 1.00
0.1379000 1.0000000
P 1 1.00
0.0347000 1.0000000
D 1 1.00
0.4960000 1.0000000
****
P 0
P-ECP 2 10
d-ul potential
5
1 462.1211423 -10.0000000
2 93.6863701 -79.4864658
2 21.2349094 -28.3668251
2 6.3388415 -9.8577589
2 2.0620684 -1.0163783
s-ul potential
5
0 78.0831823 3.0000000
1 58.9576810 12.9104154
2 36.0571255 150.0250298
2 11.2464453 71.7083146
2 2.6757561 23.0397012
p-ul potential
6
0 75.1617880 5.0000000
1 57.4544041 6.3446507
2 47.9481748 198.5585104
2 18.4588360 111.1470820
2 5.9414190 40.3944144
2 1.8487507 6.4483233
S 0
S-ECP 2 10
d-ul potential
5
1 532.6685222 -10.0000000
2 108.1342248 -85.3593846
2 24.5697664 -30.4513290
2 7.3702438 -10.3745886
2 2.3712569 -0.9899295
s-ul potential
5
0 106.3176781 3.0000000
1 100.8245833 10.6284036
2 53.5858472 223.6360469
2 15.3706332 93.6460845
2 3.1778402 28.7609065
p-ul potential
6
0 101.9709185 5.0000000
1 93.2808973 6.0969842
2 65.1431772 285.4425500
2 24.6347440 147.1448413
2 7.8120535 53.6569778
2 2.3112730 8.9249559
$NBO NAOMO $END
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