NBO calculation with open-shell systems fails

NBO calculation with open-shell systems fails

Postby atkins » Thu Jan 22, 2015 5:13 pm

I'm doing nbo calculations (with nmr keywords) of open-shell and closed-shell systems with gaussian 09 v. d01. When I perform a closed-shell calculation I don't have any problem. However, If I try to do the same calculation in open-shell then nbo fails. I use the following keywords: # uB3LYP/6-31(d) nmr gfinput pop=(full,nbo6read) and $nbo ncs=mo,xyz $end

This is the error:

Running external command "gaunbo6 R"
input file "/sgetmp/530027.1.mitjana.q/Gau-26105.EIn"
output file "/sgetmp/530027.1.mitjana.q/Gau-26105.EOu"
message file "/sgetmp/530027.1.mitjana.q/Gau-26105.EMs"
fchk file "/sgetmp/530027.1.mitjana.q/Gau-26105.EFC"
mat. el file "/sgetmp/530027.1.mitjana.q/Gau-26105.EUF"
Writing Wrt12E file "/sgetmp/530027.1.mitjana.q/Gau-26105.EUF"
Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8
Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file.
Write OVERLAP from file 514 offset 0 to matrix element file.
Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file.
Write CORE HAMILTONIAN BETA from file 515 offset 5253 to matrix element file.
Write KINETIC ENERGY from file 516 offset 0 to matrix element file.
Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file.
Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file.
Write DIP VEL INTEGRALS from file 572 offset 0 to matrix element file.
Write R X DEL INTEGRALS from file 572 offset 15759 to matrix element file.
Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file.
Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file.
Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file.
Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file.
Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file.
Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file.
Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file.
Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file.
Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file.
Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file.
Write ALPHA DENSITY DERIVATIVES from file 592 offset 0 to matrix element file.
Write BETA DENSITY DERIVATIVES from file 592 offset 15759 to matrix element file.
Write ALPHA MO DERIVATIVES from file 0 offset 0 to matrix element file.
Write BETA MO DERIVATIVES from file 0 offset 0 to matrix element file.
Compute GIAO d2H/dBdm
ShPair: Thresh= 1.00D-10 NBox= 0 BxSize= 0.00D+00 RnKept= 1.10D+01
NSMCal= 666 NSMKep= 652
Compute GIAO d2H/dBdm, IAt= 1 NDo= 6
Compute GIAO d2H/dBdm, IAt= 7 NDo= 6
Compute GIAO d2H/dBdm, IAt= 13 NDo= 4
Write GIAO D2H/DBDM from file 19999 offset 0 to matrix element file.
Compute GIAO L/R3
Compute GIAO L/R3, IAt= 1 NDo= 6
Compute GIAO L/R3, IAt= 7 NDo= 6
Compute GIAO L/R3, IAt= 13 NDo= 4
Write GIAO L/R3 from file 19999 offset 0 to matrix element file.
No 2e integrals to process.
Perform NBO analysis...

RDMAT: logic error at MO DER 2
Read Unf file /sgetmp/530027.1.mitjana.q/Gau-26105.EUF:
Label Gaussian matrix elements IVers= 1 NLab= 7 Version=AM64L-G09RevD.01
Title Stupid title
NAtoms= 16 NBasis= 102 NBsUse= 102 ICharg= -1 Multip= 3 NE= 42 Len12L=8 Len4L=8
Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 10 LenBuf= 2000 N= 1000 1 1 1 1
Label OVERLAP NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Label CORE HAMILTONIAN ALPHA NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Label CORE HAMILTONIAN BETA NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Label KINETIC ENERGY NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Label ORTHOGONAL BASIS NI= 0 NR= 1 NTot= 10404 LenBuf= 4000 N= 102 102 0 0 0
Label DIPOLE INTEGRALS NI= 0 NR= 1 NTot= 15759 LenBuf= 4000 N= -102 102 3 0 0
Label DIP VEL INTEGRALS NI= 0 NR= 1 NTot= 15759 LenBuf= 4000 N= -102 102 3 0 0
Label R X DEL INTEGRALS NI= 0 NR= 1 NTot= 15759 LenBuf= 4000 N= -102 102 3 0 0
Label ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 102 LenBuf= 4000 N= 102 0 0 0 0
Label BETA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 102 LenBuf= 4000 N= 102 0 0 0 0
Label ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 10404 LenBuf= 4000 N= 102 102 0 0 0
Store file 524 Len= 10404.
Label BETA MO COEFFICIENTS NI= 0 NR= 1 NTot= 10404 LenBuf= 4000 N= 102 102 0 0 0
Store file 526 Len= 10404.
Label ALPHA DENSITY MATRIX NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Store file 528 Len= 5253.
Label BETA DENSITY MATRIX NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Store file 530 Len= 5253.
Label ALPHA SCF DENSITY MATRIX NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Label BETA SCF DENSITY MATRIX NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Label ALPHA FOCK MATRIX NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Store file 536 Len= 5253.
Label BETA FOCK MATRIX NI= 0 NR= 1 NTot= 5253 LenBuf= 4000 N= -102 102 0 0 0
Store file 538 Len= 5253.
Label ALPHA DENSITY DERIVATIVES NI= 0 NR= 1 NTot= 15759 LenBuf= 4000 N= -102 102 3 0 0
Label BETA DENSITY DERIVATIVES NI= 0 NR= 1 NTot= 15759 LenBuf= 4000 N= -102 102 3 0 0
Label ALPHA MO DERIVATIVES NI= 0 NR= 1 NTot= 6732 LenBuf= 4000 N= 102 22 3 0 0
Label BETA MO DERIVATIVES NI= 0 NR= 1 NTot= 6120 LenBuf= 4000 N= 102 20 3 0 0
Label GIAO D2H/DBDM NI= 0 NR= 1 NTot= 756432 LenBuf= 4000 N= -102 102 3 3 16
Label GIAO L/R3 NI= 0 NR= 1 NTot= 252144 LenBuf= 4000 N= -102 102 3 16 0
Label INTEGER PARAMETERS NI= 2 NR= 0 NTot= 1 LenBuf= 1 N= 1 1 1 1 1
Label REAL PARAMETERS NI= 1 NR= 1 NTot= 2 LenBuf= 2 N= 40 1 1 1 1
External program failed.
Error termination via Lnk1e in /aplic/Gaussian/g09d01/pgi-10.1/g09/l612.exe at Thu Jan 22 19:32:42 2015.

I thought that the problem was the coordinates ( RDMAT: logic error at MO DER 2). So I tried to put "6d 10f" but it doesn't work. Can anyone tell me what's happening? How can I solve this issue? Is there any gennbo keyword (I have already tried open=.true)?

Thanks.

Regards.
atkins
 
Posts: 4
Joined: Thu Jan 22, 2015 4:55 pm

Re: NBO calculation with open-shell systems fails

Postby ericg » Sun Feb 01, 2015 12:50 pm

NCS is only implemented for closed shell analyses. Sorry that this isn't indicated clearly in the NBO manual.

Eric
ericg
 
Posts: 277
Joined: Sat Dec 29, 2012 9:31 am


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