Gaussian98 problem 'spurious integrated density'
- From: Dave Price <d.w.price - at - reading.ac.uk>
- Organization: none-what-so-ever
- Subject: Gaussian98 problem 'spurious integrated density'
- Date: Mon, 29 Oct 2001 17:59:57 -0100
Fellow computational chemists,
I get the following error with g98 A9 on an SGI Origin2000
under Irix 6.5.10. To save bandwidth I have not included the whole
file,
but the last few lines, which incorporate the error are as follows-
Self energy of the charges = 6.9414866430
MM energy of the charges = 0.0000000000
Nuclear-Charge attraction = 161.7275946561
231 basis functions 509 primitive gaussians
55 alpha electrons 53 beta electrons
nuclear repulsion energy 760.7391252112 Hartrees.
Nuclear repulsion after solvent point charges= 929.4082065103
Hartrees.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 2145 NPrTT= 13643 LenC2= 2102 LenP2D=
9399.
LDataN: DoStor=F MaxTD1= 8 Len= 415
LDataN: DoStor=T MaxTD1= 8 Len= 415
NBasis= 231 RedAO= T NBF= 231
NBsUse= 230 1.00D-04 NBFU= 230
Projected Huckel Guess.
<S**2> of initial guess= 2.0000
Requested convergence on RMS density matrix=1.00D-04 within1000
cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
Virtual orbitals will be shifted by 0.200 hartree.
No pruned grid is available for atomic number 92.
Warning! Spurious integrated density:
NE= 108 NElCor= 0 Integral= 107.18081 Tolerance=1.00D-03
Consistency failure #2 in CalDSu.
Error termination via Lnk1e in /home/chem/scsprida/g98/l502.exe.
Job cpu time: 0 days 0 hours 13 minutes 5.1 seconds.
File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 2
Scr= 1
Any help? Gaussian have not even acknowledged my request for help.
Cheers,
Dave
--
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Dr. David W. Price MA CChem MRSC Tel: +44 (0)118 9875123 extn
7415
Department of Chemistry, Fax: +44 (0)118 9316331
University of Reading, mailto:d.w.price - at - reading.ac.uk
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