[molpro-user] Direct UMP2 problem
Richard Wheatley
pczrjw at unix.ccc.nottingham.ac.uk
Mon Oct 18 16:12:21 BST 2004
When doing an unrestricted MP2 calculation on O2-H2O with 'gdirect' I get
the following failure. Is this a known problem? It occurs on Linux and
Tru64 Unix. The non-direct calculation works fine, and so does the direct
unrestricted SCF calculation.
Thanks, Richard Wheatley.
1PROGRAM * UMP2 (Unrestricted open-shell) Authors: U. Schumann,
H.-J. Werner
, 2001
Integral-direct implementation by R. Lindh,
M. Schuetz, and
H.-J. Werner, 1997
Number of core orbitals: 3 ( 3 )
Number of closed-shell orbitals: 9 ( 9 )
Number of active orbitals: 2 ( 2 )
Number of external orbitals: 318 (318 )
FILE 1 RECORD 1300 OFFSET= 1. NOT FOUND
Records on file 1
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV
PAREN
T MPP_STATE
1 600 BASINP 4096. 11230. df 0 0
0
0
2 500 VAR 15326. 34162. df 0 0
0
0
3 700 GEOM 49488. 23998. df 0 0
0
0
4 960 ABASIS 73486. 2. df 0 0
0
0
5 900 SYMINP 73488. 747. df 0 0
0
0
6 950 ZMAT 74235. 199. df 0 0
0
0
7 1000 BASIS 74434. 7139. df 0 0
0
0
8 1100 S 81573. 55280. df 0 0
0
0
9 1400 T 136853. 55280. df 0 0
0
0
10 1410 V 192133. 55280. df 0 0
0
0
11 1200 H0 247413. 55280. df 0 0
0
0
12 1210 H01 302693. 55280. df 0 0
0
0
13 1080 AOSYM 357973. 340. df 0 0
0
0
14 1600 SMH 358313. 55278. df 0 0
0
0
15 129 P2S 413591. 1476. df 0 0
0
0
16 1650 MOLCAS 415067. 285221. df 0 0
0
0
17 1700 OPER 700288. 165874. df 0 0
0
0
? Error
? Record not found
? The problem occurs in readm
ERROR EXIT
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