I am a turbomol user, I am doing
single point energy calculation of a molecule having 43 atoms, its charge is -1
and multiplicity is 1 at RI-MP2/aug-cc-pVTZ level . To perform this ri-mp2
calculation i did dscf calculation and all the necessary input through define
comment, the dscf calculation has been performed successfully but problem arises
in rimp2 calculation during calculation, after calculating some steps it stopped
automatically without giving any error massage (please see below, i'm giving the
last few lines). I cant understand whats the problem. Kindly help me. Waiting
for your reply.
echeck from tr(Qit)
mp2 energy difference between galoop and
gamder=-0.1243449787580D-13
-----------------------------------------------------
prepare right hand side of z-vector equations
-----------------------------------------------------
total memory allocated for eval. of r.h.s. of z-vector equation :
51 MByte
disc space (kbyte) allocation for 1 2e-integral file(s)
:
--------------------------------------------------------
twoint
0
--------------------------------------------------------
maximum number of buffers which may be written onto 2e-file(s) =
0
0 2 e - integrals written in
0 blocks requiring 0 k-byte
total zprep cpu-time :
4 hours 44 minutes and 58 seconds
total zprep wall-time : 4
hours 45 minutes and 18 seconds
additional memory allocated for solution of z-vector equation :
17 MByte
-------------------------------------------------
-CPHF- contribution to MP2-Gradient
via Z-vector
-------------------------------------------------
Requested convergence is 0.1000000000E-10
RMS
and a residual norm of
0.1000000000E-02
Iteration RMS
|R|
1
0.6245080095E-06 0.2526108240E+00
2
0.5572694041E-07 0.7545978248E-01
3
0.1043855378E-07 0.3265901752E-01
4
0.1252709341E-08 0.1131378984E-01
5
0.1215664530E-09 0.3524437567E-02
6
0.1871648610E-10 0.1382913790E-02
rimp2.out lines 777-821/821 (END)