RCCSD(T) frequencies problems
Aleksey Kuznetsov
kuznetsov at cc.usu.edu
Mon Aug 12 23:42:08 BST 2002
Dear Molpro users,
I'm trying to do RCCSD(T) frequency calculations on the Mg3- D3h structure,
electronic state is 2A1'. Here is my input-file:
***,Mg3-D3h,
memory,30,m
gprint,basis,orbital
geometry={angstrom;
Q;
X,1,1.0;
Mg,1,r,2,90.;
Mg,1,r,2,90.,3,120.;
Mg,1,r,2,90.,3,-120.;
}
r=1.90676668 ang
basis=6-311+G*
int
rhf;wf,37,1,1;
rccsd(t)
freq,forward
print,low,imag
put,molden,mg3-d3h_2A1_prime_CCSD_F.molden
Unfortunately, these frequency calculations always quit at the same point,
which is shown in this extract from the output-file:
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 16 30.01 500 600 700 900
950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP
ZMAT BASIS S T V H0
1210 1080 1600 1650
1300 1700
H01 AOSYM SMH MOLCAS
ERIS OPER
2 5 0.44 500 600 700 1000
2100
VAR BASINP GEOM BASIS
RHF
PROGRAMS * RCCSD(T) RHF-SCF INT
CPU TIMES * 18.56 1.46 7.24
REAL TIME * 0 MIN,30.94 SEC CPU TIME * 0 MIN,27.32 SEC I/O
TIME * 10 MIN,28.03 SEC
DISK USED * 52.56 MB
***************************************************************************
***************************************************************************
PROGRAM * FREQUENCIES Author: F. Eckert
CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR RCCSD(T)
*** Long output written to logfile
/home/boldyrev/molpro/molpro2000.1/mg3-d3h_CCSD_F.log ***
Incrementing variable MGX1 by 0.010 BOHR to 3.6133 BOHR
With the input-file given, program gives no error messages and only quits. I
also tried options ANALYTICAL, NUMERICAL and CENTRAL for "frequency"
keyword, but in those cases calculations failed as well. With option
SYMM=AUTO I got error message, option SYMM=NO provided no positive result.
Could somebody explain me, what could be wrong here and how this problem
could be cured? Any help would be greatly appreciated.
Thank you very much in advance!
Sincerely,
Aleksey Kuznetsov.
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