The TS calculation with CCSD

cwc at Oxygen.Chem.nthu.edu.tw cwc at Oxygen.Chem.nthu.edu.tw
Fri May 19 10:24:40 BST 2000


Dear Sir:

     I used MOLPRO 2000.1 to optimize some transition structures
with the CCSD method. There were no error messages in .out files.
Only "ERROR EXIT" appeared in the .log file with no further information.
The jobs were just terminated like being killed. The unix shell
reported " Received signal 8Read-only file system ", but no further 
messages such as CPU TIMES, or DISK USED, were displayed in the 
final output. Actually there was no read-only filesystem; changing the
method from CCSD to MP2 in the same input file can make the calculation
work without problems. 
Our platform is a Digital Unix Alpha machine, but the same situation 
happens on SGI, Fujitsu etc as well.

The input is following:
---------------------------------------------------------------
***

memory,1,m
l1=1.18268242 ang
l2=1.40745082 ang
a1=55.05153416
basis=3-21G
geometry={nosym
          C
          N,1,l1
          H,2,l2,1,a1}
int
hf
ccsd
optg
root,2
---
-----------------------------------------------------------------

Would you tell me how to used MOLPRO to calculate transition
strusture with CCSD method? Thanks for your attention and I am 
looking forward to hear your reply.

Wei-Chen Chen

***************************************
  Wei-Chen Chen
  Department of Chemistry
  National Tsing Hua University
  101, Section 2 Kuang Fu Road
  300 Hsinchu
  TAIWAN                             
                                      
  E-Mail: cwc at Oxygen.chem.nthu.edu.tw 
  Tel:    +886-3-5715131 ext:5622     
***************************************



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