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#1 2018-03-09 09:55:49

msemidalas
Member
Registered: 2018-03-09
Posts: 3

Error: Cannot found MOs in NAO basis in the input file

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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#2 2018-03-09 13:33:25

I_was_a_baby
Member
Registered: 2017-09-11
Posts: 21

Re: Error: Cannot found MOs in NAO basis in the input file

msemidalas wrote:

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

There are several errors in your problem:

1: the name of program is Multiwfn, not Multiwf.
2: the pseudopotential shouldn't be applied in the element of P. It is enough that 6-311G* is reasonable for all elements.
3: at the level of HF or DFT, the keyword "density=current" is not necessary.
4: the module of formchk is not keyword, so it cannot be written in input file.
5: the keyword "integral(grid=ultrafine)" is same as "int=ultrafine".
6: I believe that you may want to plot the NBO orbitals of molecule. So, when you want to use the fch files to do it, the keyword pop=saveNBO will be listed in your keyword line of input file. After that, you may transform your chk file adding keyword pop=saveNBO to fch file for plotting the NBO orbitals. On the other hand, the NBO plot files can be used. In keyword line, "pop=nboread" should be indicated and the $NBO plot file=XXX $END must be obtained at the end of input files. The blog "http://sobereva.com/134" is helpful and required if you can read Chinese.

wawa
2018/3/9

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#3 2018-03-09 16:53:36

msemidalas
Member
Registered: 2018-03-09
Posts: 3

Re: Error: Cannot found MOs in NAO basis in the input file

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.

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#4 2018-03-09 18:26:56

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 96
Website

Re: Error: Cannot found MOs in NAO basis in the input file

Hi,

In present case, you should use Gaussian output file (rather than .fch file) as input file of Multiwfn. Please carefully check corresponding example in Section 4.8.2 of the manual, especially this line:

examples/H2O_NAOMO.out // Note that DO NOT use .fch as input file!

Best wishes,

Tian Lu

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#5 2018-03-10 08:27:53

msemidalas
Member
Registered: 2018-03-09
Posts: 3

Re: Error: Cannot found MOs in NAO basis in the input file

It works. Thank you very much.
Best regards

Last edited by msemidalas (2018-03-10 08:28:13)

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