Dear all
i want to opt my complex with mp2 (6-311++g(d,p)) for C H N O atoms and GenECP (lanl2dz) for Zn atom. but i encounter this error:
Rotational constants (GHZ): 1.2999882 0.4336825 0.3251961
General basis read from cards: (5D, 7F)
QPErr --- A syntax error was detected in the input line.
'
Last state="Top"
TCursr= 927 LCursr= 0
Error reading general basis specification.
Error termination via Lnk1e in /opt/g09/g09/l301.exe at Sat Oct 26 22:20:20 2024.
Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds.
File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 2please
please suggest a solution and just do not link to gaussian error messages since i read it
here i attach the input file.
thanks guys
dear Sihan Zhang unfortunately your recommendation did not work. repeating the zn basis set is not important it know that it does work.
Dear Fatemeh Razavi,
Sometimes empty lines are important in gaussian inputs, try:
C H N O 0
6-311++g(d,p)
****
Zn 0
lanl2dz
****
Zn 0
lanl2dz ECP
Some keys:
- The stars **** indicate the end of input basis. Then an empty line as a good practice.
- Also, in the last line, "ECP" is missing in your input.
- By the way, basis set for Zn is not repeated. The first section of Zn corresponds to the basis set for valence electrons. The second section of Zn are associated with the core electrons, calculated with a pseudopotential.
Best, Pablo
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