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Inaccurate quadrature in caldsu (G03)

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Member
Registered: Sep 2007
Posts: 2
I am trying to embedded a Na5Cl5 cluster into the point charge which around is 1000. In addition, the neighbors of chlorines in the cluster has been replace with Na with ECP and you can see these in the folliwng input file,

%chk=surface_10_ecp.chk
%mem=5GB
%nproc=4
#p mp2/gen charge pseudo=read maxdisk=50gb guess(indo)
scf=(maxcycle=150)

ecp test

9 1
Na 0.00000000 0.00000000 0.00000000
Cl -2.84865000 0.00000000 0.00000000
Cl 2.84865000 0.00000000 0.00000000
Cl 0.00000000 2.84865000 0.00000000
Cl 0.00000000 - 2.84865000 0.00000000
Cl 0.00000000 0.00000000 2.84865000
Na -2.84865000 0.00000000 2.84865000
Na 2.84865000 0.00000000 2.84865000
Na 0.00000000 2.84865000 2.84865000
Na 0.00000000 -2.84865000 2.84865000
Na -2.84865 -2.84865 0.00000
Na 2.84865 -2.84865 0.00000
Na -2.84865 2.84865 0.00000
Na 2.84865 2.84865 0.00000
Na 0.00000 -5.69730 0.00000
Na -5.69730 0.00000 0.00000
Na 5.69730 0.00000 0.00000
Na 0.00000 5.69730 0.00000
Na 0.00000 0.00000 5.69730

1,2,3,4,5,6,7,8,9,10 0
cc-pvtz
****

11,12,13,14,15,16,17,18,19 0
lanl2

-28.48650 -28.48650 0.00000 1.00
-25.63785 - 28.48650 0.00000 -1.00
-22.78920 -28.48650 0.00000 1.00
-19.94055 -28.48650 0.00000 -1.00
-17.09190 -28.48650 0.00000 1.00
-14.24325 -28.48650 0.00000 -1.00
-11.39460 -28.48650 0.00000 1.00
-8.54595 -28.48650 0.00000 -1.00
-5.69730 -28.48650 0.00000 1.00
-2.84865 -28.48650 0.00000 -1.00
0.00000 -28.48650 0.00000 1.00
2.84865 -28.48650 0.00000 -1.00
5.69730 -28.48650 0.00000 1.00
8.54595 -28.48650 0.00000 -1.00
..........................


And it successfully finish SCF calculation, but get this error when it come to MP2 calculations. i knew mostly this error are from not so good initial guess for SCF calculation, But strange, I didn't encounter this error at SCF but when calculation coming to MP2 (I think it should already have a good HF molecular orbitals for MP2 calculations). Here are error information.


SCF Done: E(RHF) = -3526.72603792 A.U. after 11 cycles
Convg = 0.4061D-08 -V/T = 2.1349
S**2 = 0.0000
KE= 3.107458114335D+03 PE=-9.800532901246D+03 EE= 2.401489475020D+03
Leave Link 502 at Mon Sep 3 14:19:54 2007, MaxMem= 3355443200 cpu: 4060.8
(Enter /usr/local/Gaussian/g03/l801.exe)
ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.00D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Spurious integrated density or basis function:
NE= 239 NElCor= 0 El error=6.88D+01 rel=2.88D-01 Tolerance=1.00D-03
Shell 121 absolute error=7.78D-06 Tolerance=1.20D-02
Shell 121 signed error=7.78D-06 Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /usr/local/Gaussian/g03/l801.exe at Mon Sep 3 14:20:12 2007.
Job cpu time: 0 days 1 hours 9 minutes 59.7 seconds.
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 16 Scr= 1
« Last edit by iopenshell on Fri Sep 28, 2007 9:05 pm. »
Member
Registered: Sep 2007
Posts: 8
I had a problem of a similar sort:

Integral accuracy reduced to 1.0D-05 until final iterations.
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
Spurious integrated density or basis function:
NE= 46 NElCor= 0 El error=4.60D+01 rel=1.00D+00 Tolerance=1.00D-03
Shell 16 absolute error=6.61D-04 Tolerance=1.20D-02
Shell 16 signed error=6.61D-04 Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in i:\G03W\l502.exe at Tue Sep 25 01:31:56 2007.



I have acted so:

1) Has reloaded a computer
2) Has started job through interface G03

The problem has been eliminated.

P.S.: often we observe inexact diagnostics an error of G03 =
We observe not the reason, and one of many consequences
Member
Registered: May 2008
Posts: 1
Hello I'm trying to perform a BSSE estimation for the dimerization of some Pd-complexes by means of the counterpoise (counterpoise=2) method implemented in G03.
The following is one of the simplest examples:

# rB3LYP gen pseudo=read scf=tight integral(ultrafine) test
# counterpoise=2 guess(nosymm,indo) nosymm

[(CH=CH-CH=CH)Pd(HN=CH-CH=NH)]2 (C2) After full opt at aug6-31G*/SDDecp

0 1
Pd 0.00000000 0.00000000 0.00000000 1
C 2.02284996 0.00000000 0.00000000 1
C 2.61093780 1.23137102 0.00000000 1
C 1.67123544 2.34263899 -0.01939575 1
C 0.36196136 1.96904481 -0.04765861 1
N -2.16217025 -0.05544327 -0.06368129 1
C -2.67222003 -1.23551136 -0.19088610 1
C -1.74925023 -2.37138326 -0.11840085 1
N -0.49588166 -2.11041763 0.05844421 1
H 2.63365677 -0.90673318 0.07289785 1
H 3.69178718 1.39438012 0.02156101 1
H 2.00979749 3.38182903 -0.01309798 1
H -0.43623461 2.71688328 -0.07944631 1
H -2.82793955 0.71032373 -0.14667397 1
H -3.73584406 -1.41862302 -0.32768508 1
H -2.14353592 -3.38645311 -0.18713696 1
H 0.10730088 -2.92985327 0.11304002 1
Pd -0.61220138 -0.30187741 -3.14339239 2
N 1.23744950 -1.43406740 -3.15408863 2
C 2.30248670 -0.72200219 -2.98388608 2
C 2.14324225 0.73429311 -2.94957096 2
N 0.94697567 1.19788173 -3.10097891 2
C -2.26706250 0.82588819 -3.14133486 2
C -3.45303747 0.15696256 -3.16524892 2
C -3.32360646 -1.29260478 -3.14693591 2
C -2.03465998 -1.73996123 -3.12221635 2
H 1.39641882 -2.44017143 -3.18180304 2
H 3.30066011 -1.15339078 -2.89385062 2
H 3.01992329 1.36517886 -2.81936553 2
H 0.86987388 2.21147224 -3.04418758 2
H -2.23776068 1.91973885 -3.13666635 2
H -4.42982742 0.64648409 -3.19405723 2
H -4.19931533 -1.94697544 -3.16126153 2
H -1.81879888 -2.81329941 -3.16595730 2

C H 0
6-31G(d)
****
N 0
6-31+G(d)
****
Pd 0
SDD
****

Pd 0
SDD


Without "guess" and "symmetry" specifications I obtained an error message related with the inaccurate quadrature in CalDSu.
Then I tried reducing the symmetry (the supermolecule has C2 symmetry) with the "Nosymm" keyword but the problem was not circunvented. And the I checked for a bad initial guess trying with guess=indo but, in this case a new error message was obtained:

Projected New-EHT guess.
Illegal NFroz in MBPar3.
Error termination via Lnk1e in /home/apps/g03/l401.exe at Thu May 8 11:00:40 2008.

I do not know in what other direction can I act
Thanks,

artuesp
Member
Registered: Oct 2008
Posts: 3
If you people don't mind so can you help in getting knowledge about "BSSE estimation". I have already listened few things about it. but still i have no idea what is this? and how it works? and where we use it ?
« Last edit by iopenshell on Tue Nov 25, 2008 2:59 am. »
Administrator
Registered: Aug 2007
Posts: 200
Alex: there is a little video presentation about BSSE in the "How to" section of this web site:
http://iopenshell.usc.edu/howto/education/
Member
Registered: Apr 2010
Posts: 1
thanks for sharing this post

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