Hi All,
I have applied NEDA(NATURAL ENERGY DECOMPOSITION ANALYSIS) with NBO6.0 (G09.D1), somehow I have trouble with this calculation, the output file does not include any NEDA data. Input and output see following:
Any one has idea about this ? How can I get NEDA data?
Input:
#p HF/6-31G(d) pop=nbo6read
NEDA
0 1
N -1.02337000 0.00000000 0.00000000
B 1.37663000 0.00000000 0.00000000
H -1.38530900 -0.00184900 -0.95181800
H -1.38530900 -0.82337500 0.47751000
H -1.38530900 0.82522400 0.47430800
H 1.47878800 -1.04112200 -0.59839900
H 1.47878800 1.03879000 -0.60243800
H 1.47878800 0.00233200 1.20083800
$NBO $END
$DEL NEDA END $END
Part of output:
$CHOOSE
LONE 1 1 END
BOND S 1 3 S 1 4 S 1 5 S 2 6 S 2 7 S 2 8 END
$END
Maximum scratch memory used by NBO was 107959 words
Maximum scratch memory used by G09NBO was 17126 words
NEDA: Natural Energy Decomposition Analysis
Deletion of the NBO Fock matrix elements between orbitals:
1 3 4 5 6 11 12 13 17 18 19 20 21 22 23 24 25 26 37 38
39
and orbitals:
2 7 8 9 10 14 15 16 27 28 29 30 31 32 33 34 35 36 40 41
42
Orbital occupancies:
Orbital No deletions This deletion Change
------------------------------------------------------------------------------
1. CR ( 1) N 1 1.99980 1.99981 0.00002
2. CR ( 1) B 2 1.99959 1.99961 0.00002
°
°
°
°
°
41. RY ( 1) H 7 0.00010 0.00009 -0.00001
42. RY ( 1) H 8 0.00010 0.00009 -0.00001
NEXT STEP: Perform one SCF cycle to evaluate the energy of the new density
matrix constructed from the deleted NBO Fock matrix.
------------------------------------------------------------------------------
Read Unf file /scr1/cong/Gau-7594.EUF:
Label Gaussian matrix elements IVers= 1 NLab= 2 Version=ES64L-G09RevD.01
Title NEDA
NAtoms= 8 NBasis= 42 NBsUse= 42 ICharg= 0 Multip= 1 NE= 18 Len12L=8 Len4L=8
Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1
Label ALPHA DENSITY MATRIX NI= 0 NR= 1 NTot= 903 LenBuf= 4000 N= -42 42 0 0 0
Store file 528 Len= 903.
Label ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 1764 LenBuf= 4000 N= 42 42 0 0 0
Store file 524 Len= 1764.
Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0
Recovered energy= -82.5909138185 dipole= 0.000000000000 0.000000000000 0.000000000000
Leave Link 612 at Wed Apr 30 12:12:14 2014, MaxMem= 524288000 cpu: 1.2
(Enter /scr1/g09_d1/g09/l9999.exe)