CCL:G: g3 Theory
- From: Roger Kevin Robinson <r.robinson a imperial.ac.uk>
- Subject: CCL:G: g3 Theory
- Date: Tue, 17 Jan 2006 12:07:38 +0000
Sent to CCL by: Roger Kevin Robinson [r.robinson/a\imperial.ac.uk]
Hi,
Im trying to calculate the enthalpy of formation of methnae using
G3
theory as a test case.
Everything seems to be going well until the MP2(full)/G3large
calculation in step 4 (J.Chem.Phys.,Vol. 109,No. 18 8 November 1998).
I have downloaded the g3large basis set off this website -
http://chemistry.anl.gov/compmat/g3theory.htm.
Basiscally if i try and run this calculation Gaussian crashes.
This is the output i get in the console windown
**** Segmentation fault! Fault address: 0x3ec00001c03
Fault address is 4312044526595 bytes above the nearest valid
mapping boundary, which is at 0x61e4000.
You can obtain a view of your program's memory map at
the time of the crash by rerunning with the F90_DUMP_MAP
environment variable set to a non-empty string.
and this is what it says in the outfile.
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.625650 0.625650 0.625650
3 1 0 -0.625650 -0.625650 0.625650
4 1 0 -0.625650 0.625650 -0.625650
5 1 0 0.625650 -0.625650 -0.625650
---------------------------------------------------------------------
Rotational constants (GHZ): 160.1323831 160.1323831 160.1323831
General basis read from cards: (5D, 7F)
End of file reading basis center.
Error termination via Lnk1e in /opt/gaussian03/g03/l301.exe at Tue Jan
17 07:51
:09 2006.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk=
1
Scr=
1
and this is my input
%chk=Step4e.chk
%mem=10MW
%nproc=1
# rmp2/gen geom=connectivity
Thingy
0 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 3 A2
2 D1
H 1 B4 4 A3
2 D2
B1 1.08365759
B2 1.08365759
B3 1.08365759
B4 1.08365759
A1 109.47122063
A2 109.47122063
A3 109.47122063
D1 -120.00000000
D2 -120.00000000
1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4
5
-H 0
S 3 1.00
0.3386500000D+02 0.2549380000D-01
0.5094790000D+01 0.1903730000D+00
0.1158790000D+01 0.8521610000D+00
S 1 1.00
0.3258400000D+00 0.1000000000D+01
Rest of g3large basis set.
Am i using the gen keyword wrong ? Does anyone have any ideas why it
may
be crashing.
Any help would be appreciated.
Thanks Roger