I usually use def2-SVP basis set, here is my external basis set file. It also contains def2-SVPD basis set for several atoms on the top (I added them manually once).
Best regards,
Gena
On Sat Dec 10 '11 6:34pm, Alex Granovsky wrote
----------------------------------------------
>Dear Gena,
>thanks so much for your bug report. Could you please attach the external basis set file as well?
>Kind regards,
>Alex
>
>
>On Sat Dec 10 '11 4:34am, Gena wrote
>------------------------------------
>>Dear Alex,
>>I've noticed that I get a reproducible crash of Firefly while performing single point RHF calculations with PCM, I use these MOs for CASSCF and XMCQDPT then. I attach input and output file for merocyanine as an example, but I got the same crash after 'INTRODUCTION OF THE SOLVENT' step for other molecules too. I think that important thing is that for smaller molecules there were no problems in identical situation. I get reproducible crashes for rather big molecules (> ~600 basis functions).
>>The openmpi message is:
>>Stack backtrace
>>esp :: 0xfff5019c, ebp :: 0x00000000, eip :: 0x00000000
>>eax :: 0x00000000, edx :: 0x00000001
>>ecx :: 0x00000007, ebx :: 0x00000035
>>esi :: 0x00000cf4, edi :: 0xfff00fc8
>>ebp :: 0xffefd3ec, esp :: 0xffefd270
>>eip :: 0x0976ed24, eflags :: 0x00210206
>>cs :: 0x0023
>>ds :: 0x002b
>>es :: 0x002b
>>ss :: 0x002b
>>fs :: 0x00d7
>>gs :: 0x0063
>>Stack backtrace
>>esp :: 0xffefd3ec, ebp :: 0x00000000, eip :: 0x00000000
>>Aborting job...
>>Aborting job...
>>Aborting job...
>>Aborting job...
>>Aborting job...
>>Aborting job...
>>--------------------------------------------------------------------------
>>mpiexec has exited due to process rank 3 with PID 511 on
>>node revolution4ever exiting without calling "finalize". This may
>>have caused other processes in the application to be
>>terminated by signals sent by mpiexec (as reported here).
>>I tried to use other 1.4.5 and 1.4.4 versions of openmpi, but the result was the same. I could not execute Firefly with v. 1.5.4.
![]() | This message contains the 136 kb attachment [ BASIS.LIB.tar.gz ] |