GIAO on radicals?
- From: Rudolf Herrmann
<rudolf.herrmann!at!physik.uni-augsburg.de>
- Subject: GIAO on radicals?
- Date: Sat, 3 Apr 2004 20:30:15 +0200
Hello,
I'm using Gaussian03 for calculating NMR chemical shifts. This works fine for
singlet states. Whenever I try to calculate a radical (dublet or triplet) the
calculation crashes at the same point, independent of the basis set or method
(HF or DFT). Is this a known problem? Or what could I do to get a result?
I include an example of the final part of the output file.
Thank you for your help.
Yours,
Rudolf.
Range of M.O.s used for correlation: 1 186
NBasis= 186 NAE= 52 NBE= 51 NFC= 0 NFV= 0
NROrb= 186 NOA= 52 NOB= 51 NVA= 134 NVB= 135
Differentiating once with respect to magnetic field using GIAOs.
Differentiating once with respect to nuclear magnetic moment.
Differentiating once with respect to Fermi-contact and electric
field gradient.
Electric field/nuclear overlap derivatives assumed to be zero.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
There are 15 degrees of freedom in the 1st order CPHF.
15 vectors were produced by pass 0.
AX will form 15 AO Fock derivatives at one time.
15 vectors were produced by pass 1.
15 vectors were produced by pass 2.
15 vectors were produced by pass 3.
15 vectors were produced by pass 4.
14 vectors were produced by pass 5.
11 vectors were produced by pass 6.
1 vectors were produced by pass 7.
Inv2: IOpt= 1 Iter= 1 AM= 1.00D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 101 with in-core refinement.
Calculating GIAO nuclear magnetic shielding tensors.
Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)= -592 Len= 52173 IPos= 782595 Q=
1143608712
dumping /fiocom/, unit = 1 NFiles = 87 SizExt = 32768 WInBlk =
512
defal = F LstWrd = 9358848 FType=2 FMxFil=10000
Number 0 0 0 501 502 503
507 508
Base 4420100 1546752 5306880 303104 310784 385536
386560 882688
End 5237248 1720832 9358848 304104 332834 385607
556562 882703
End1 5237248 1720832 9358848 304128 333312 386048
557056 883200
Wr Pntr 4420100 1546752 5306880 303104 310784 385536
386560 882688
Rd Pntr 4420100 1546752 5306880 303104 310784 385536
386560 882688
Length 817148 174080 4051968 1000 22050 71
170002 15
< lots of similar blocks deleted >
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk =
512
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 20480
End 65536
End1 65536
Wr Pntr 20480
Rd Pntr 20480
Length 45056
Error termination in NtrErr:
NtrErr Called from FileIO.
--
Dr. Rudolf Herrmann
Institute of Physics, University of Augsburg
Universitdtsstr. 1
D-86135 Augsburg (Germany)
e-mail: rudolf.herrmann!at!physik.uni-augsburg.de