Transition moment calculation fails
Tim Robinson
tim at loki.otago.ac.nz
Thu Aug 15 06:34:17 BST 2002
Hi I am using molpro 2002.3 on a linux 2.4.2 machine. After
successful MRCI calculation I can't get transition moments.
If anyone can help me that would be great.
The TRANS calculations fail with the output:
Transition moment calculation
=============================
Ket wavefunction restored from record 5100.2 to file 8
Bra wavefunction restored from record 5000.2 to file 7
Record= 4203.7
? Error
? tying to reserve record in mpp_state=2
? The problem occurs in writem
GA ERROR fehler
GA ERROR
0:0:fehler:: 0
0: ARMCI aborting 0 (0).
------
Input follows:
print,orbitals,basis
print,civec,orbital;
roh=0.9735,ang
rco1=1.3348,ang
A1=107.5031
ro2c=1.1876,ang
A2=130.184
basis=3-21G
geometry={X;
H;
O1,H, roh;
C, O1,rco1, H, A1;
O2,C, ro2c, O1, A2, H, 0.0}
int;
rhf;wf,23,1,1;
orbprint,5
multi;maxiter,20;
occ,13,3;closed,7,0
wf,23,1,1;state,3;
wf,23,2,1;state,2;
ci;maxiter,20;
occ,13,3;core,7,0;
wf,23,1,1;state,3;save,5000.2;
ci;maxiter,20;
occ,13,3;core,7,0;
wf,23,2,1;state,2;save,5100.2;
mrci;trans,5000.2,5100.2;
---
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