RCCSD(T) frequencies problems

Aleksey Kuznetsov kuznetsov at cc.usu.edu
Tue Aug 13 03:30:27 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. 

 




More information about the Molpro-user mailing list