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I have been experimenting with different files and observed that the problem is with ORCA calculations involving at least d functions (6-31G is ok but 6-31G* not), and not with wavefunctions generated by other programs (with Gaussian16 the result is OK). I also noticed that although ORCA uses 5 d functionals, Multiwfn uses 6. There is no problem with this transformation, at least the tests in the appendix 5 of the manual are passed, but could it be related with a problem generating the .47 file when it is read by NBO5?
Thanks
Luis
Thanks for testing! I will make more tests and if I figure out the problem I will post the solution
Best
Luis
sorry for not including this before!
I also repeated the calculation with the fch file in the /examples/ folder, and it works well.... so it seems that it is not a problem with NBO but probably with orca_2mkl program...
Thanks
Luis
thanks a lot for the answer!
I am using NBO 5.0 (Is pretty old, but the one for which I have a license). The wavefunction that I am using comes from an ORCA 5.0 job, from which I used the gbw file to obtain a .molden.input file with orca_2mkl program (with -molden option). I opened this file with Multiwfn 3.8 -the version without the graphic interface- installed on centos Linux, next I used the sequence of options 100-2-8-(name of the 47 file)-1.
I tried different basis set (def2TZVPPD and def2SVP) with similar outcome.
Maybe the problem is on my NBO very old version, which may have a different definition of the precision of the data. Keyword "FORMAT=PRECISE", that is used to specify the format of the data in the file .47, is not recognized in such an old NBO version
Some of the lines of the 2nd order perturbation theory section:
SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS
Threshold for printing: 0.50 kcal/mol
E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
===============================================================================
within unit 1
1. BD ( 1) O 1- C12 52. RY*( 2) O 1 1368.32 1055.78 33.965
1. BD ( 1) O 1- C12 55. RY*( 5) O 1 21237.89 6696.45 337.074
1. BD ( 1) O 1- C12 56. RY*( 6) O 1 24462.6868992.73 1161.212
1. BD ( 1) O 1- C12 57. RY*( 7) O 1 4105.20 1249.59 64.019
1. BD ( 1) O 1- C12 60. RY*(10) O 1 ********11860.31 1045.866
1. BD ( 1) O 1- C12 62. RY*(12) O 1 ******** 8637.36 1464.453
Best
Luis
Trying to export a .47 file for its use with NBO, I noticed that the "Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis" obtained after runing gennbo over this .47 file yields unrealistic results, with lots of overflows. Other parts of the NBO calculation seem to be OK, so I wonder if there is any change on the wavefunction that should be applied before exporting the .47 file (maybe some spherical or cartesian conversions) or if there is any problem with the format of the exported Fock matrix (maybe some units) that I will have to set in the NBO input file to prevent this problem.
Thanks in advanced:
Luis
My bad! It turned out that I have not exported Multiwfnpath while running multfwn.... after doing it the problem (that was not dependent of using an ORCA file, since it also appeared with any of the files in the examples folder) was over!
I was trying to calculate the atomic an multipole moments in the "Fuzzy atomic space analysis" from a calculation done in ORCA5, but I noticed that the number of electrons is very large (several thousands for a small molecule that actually only includes 10 -and so it is determined by mutwfn when I load the molecule), and consequently the dipole moments, quadrupoles, etc, are also very very large.
What I am doing wrong? It seems that other functions are correctly calculated by multwfn.
Thanks
Luis
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