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Quark

Member

Registered: 2020-06-24

Posts: 15

Generating 47 files NBO from Multiwfn

Dear Dr. Tian Lu
I study non-covalent interactions, so I need to calculate the NBO analysis of E2. For calculations, I use Orca 4.2.0 and Multiwfn_3.7 jun.
According to the Multiwfn manual, the Orca wave function in the .gbw file can be converted to * 47 format for GENNBO. However, the resulting file *47 does not contain the% FOCK section for calculating E2, and the resulting files *31-42 cause the Multiwfn to crash.
I also used the Molden2AIM-https://github.com/zorkzou/Molden2AIMto generate 47 files, but the program reports errors in the formation of the Fock matrix. NBO graphic files are also not readable by Multiwfn.
"
Sum of MO Occupancies = 824.0000000000
Analytically integrated number of electrons = 824.0000001527
Difference = 0.0000001527
Difference per atom = 0.0000000014
Error of orthogonality in C^T * S * C - I = 0.0004543759 (o)
0.0006991327 (d)
### Warning! ChkOrtho fails.
Do not use the $FOCK data for Second-Order Perturbation Theory analysis. "

Unfortunately, files larger than 5 MB are therefore unable to attach to my message.

Please tell me, is it possible to get the Fock matrix from Orca using Multiwfn?

Are there any ways to get the *47 file from the wave function without recounting?
Thank you in advance for your answers.
--
Best regards
Eugene

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Generating 47 files NBO from Multiwfn

Dear Eugene,

Unfortunately, it is not possible to write Fock matrix into .47 file generated by Multiwfn.
Multiwfn currently can generate .47 file only when all basis functions are Cartesian type, while although you can use "%output Print [P_Iter_F] 1 end" keyword in ORCA to print out Fock matrix, it is based on spherical-harmonic basis functions.

If you have to use ORCA in combination NBO, you can buy a copy of NBO 7, it is not quite expensive (100 USD for academic user).

Best,

Tian

Quark

Member

Registered: 2020-06-24

Posts: 15

Re: Generating 47 files NBO from Multiwfn

Dear Dr. Tian Lu,

I took your advice and purchased NBO7.

Thank you for your assistance!
--
Best regards
Eugene

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: Generating 47 files NBO from Multiwfn

Dear Professor Lu
In nbo calculations, the output file does not end Normal termination.
What could be the cause of this?

# m062x/6-31g(d) pop=nboread
...

filye output
...
1304. BD*( 1) C 76 - C 77 0.02586 0.62533
1305. BD*( 1) C 76 - C 80 0.02297 0.57956
1306. BD*( 1) C 77 - C 78 0.02911 0.57559
1307. BD*( 2) C 77 - C 78 0.47705 0.07118 1316(v),1287(v),270(v)
271(v),1292(r),1306(g)
1049(g),1039(g),1301(r)
1234(r),1283(r),1168(r)
1276(r),1260(r),1308(g)
1202(r)
1308. BD*( 1) C 78 - C 79 0.02724 0.61150
1309. BD*( 1) C 78 - C 82 0.02922 0.61459
1310. BD*( 1) C 80 - C 81 0.01258 0.66219
1311. BD*( 2) C 80 - C 81 0.17995 0.10426 1316(v),270(v),1310(g)
1069(g),1079(g),1080(g)
1312. BD*( 1) C 80 - H 87 0.01322 0.54380
1313. BD*( 1) C 81 - C 82 0.02275 0.57643
1314. BD*( 1) C 81 - H 88 0.01277 0.54298
1315. BD*( 1) C 82 - C 83 0.02055 0.61225
1316. BD*( 2) C 82 - C 83 0.36821 0.07798 1307(v),1199(v),1311(v)
1315(g),1099(g),1089(g)
1234(r),1266(r)
1317. BD*( 1) C 83 - H 89 0.01347 0.53592
-------------------------------
Total Lewis 515.85098 ( 95.8831%)
Valence non-Lewis 21.15245 ( 3.9317%)
Rydberg non-Lewis 0.99657 ( 0.1852%)
-------------------------------
Total unit 1 538.00000 (100.0000%)
Charge unit 1 0.00000

NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:
NLMO: NTime= 10000 OffTop= 7.87D-03 Done= 1.00D-06
NLMO: NTime= 20000 OffTop= 3.36D-03 Done= 1.00D-06
NLMO: NTime= 30000 OffTop= 1.93D-03 Done= 1.00D-06

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Generating 47 files NBO from Multiwfn

Dear Professor Lu
In nbo calculations, the output file does not end Normal termination.
What could be the cause of this?

# m062x/6-31g(d) pop=nboread
...

filye output
...

If you do not need to perform NLMO analysis, change your keywords to avoiding doing this. It seems that NLMO iteration is in progress, while the cost is quite high.

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: Generating 47 files NBO from Multiwfn

Dear Professor Lu
Thanks for your reply
You can help change keywords NLMO?
best regards

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Generating 47 files NBO from Multiwfn

I am not sure, please search "NLMO" in the NBO manual corresponding to the NBO version you are using to try to find keyword to bypass NLMO analysis, or you can send E-mail to NBO developer to ask for help.