dirac interface-fatal in 'dirac mointegral export'

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6 years 7 months ago #276 by wangf
Dear Kallay,
I use MRCC2015. I try to perform EOM-CC calculations using Dirac-Coulomb Hamiltonian from interface to DIRAC in order to compare our results. But, when I do dirac_mointegral_export, a fatal mistake appeared.
forrtl: severe (67): input statement requires too much data, unit 21, file /home/gaodd/mrcc/br/MRCONEE
Image PC Routine Line Source
dirac_mointegral_ 0000000000476F3A Unknown Unknown Unknown
dirac_mointegral_ 0000000000475A36 Unknown Unknown Unknown
dirac_mointegral_ 0000000000436DA0 Unknown Unknown Unknown
dirac_mointegral_ 000000000040BB2E Unknown Unknown Unknown
dirac_mointegral_ 000000000040B06F Unknown Unknown Unknown
dirac_mointegral_ 000000000041ED29 Unknown Unknown Unknown
dirac_mointegral_ 0000000000402CD2 Unknown Unknown Unknown
dirac_mointegral_ 0000000000402ADC Unknown Unknown Unknown
libc.so.6 000000354A41ED5D Unknown Unknown Unknown
dirac_mointegral_ 00000000004029D9 Unknown Unknown Unknown
I use DIRAC2105, Attachments is Dirac input file.

Best regards,
Gaodongdong
Attachments:

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6 years 7 months ago #277 by kallay
Dear Gaodongdong,
Unfortunately I cannot reproduce the error. I don't have the basis set you used but tried with dyall.acv2z, and the interface program ran smoothly. You should try to compile it with another compiler. I have an old Dirac version (Dirac 12), and it is also possible that the structure of the Dirac integral file was changed. The interface program is also distributed with Dirac, so you can also try that version.

Best regards,
Mihaly Kallay

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6 years 7 months ago #278 by wangf
Dear Kallay,
First of all, thank you very much for your answer. I'm sorry I failed again when I used 2012Dirac just now. I compile MRCC with 2011 and 2105 Intel compiler respectively. I also doubt it is the problem of the compiler, So I want to know which one compiler you have used.

Best regards,
Gaodongdong

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6 years 7 months ago #279 by kallay
Dear Gaodongdong,
Please download the binaries from the homepage, the dirac interface is also included. You should try with this.

Best regards,
Mihaly Kallay

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