orbital optimization doesn't find config data
Posted: Thu Nov 09, 2017 4:55 pm
Hello CASINO developers.
I tried to calculate orbital optimized WFN starting from gaussian WFN. To do so I created following section in the correlation.data file (as described in p. 7.4.7 of manual)
I also set following variables in the input:
opt_orbitals : T
use_orbmods : T
but CASINO doesn't find START GAUSSIAN MO COEFFICIENTS in the correlation.data file.
what am I doing wrong?
full inputs in the attachment.
Best Vladimir
PS: The error message is misleading. I just remove
and calculations starts..... and finished with next error message:
--Job's stderr--
PPS: Never give up! Okay, surrender today, but never again.
I tried to calculate orbital optimized WFN starting from gaussian WFN. To do so I created following section in the correlation.data file (as described in p. 7.4.7 of manual)
Code: Select all
START MOLORBMODS
Title
Molecular orbital modifications for the b molecule
START GAUSSIAN MO COEFFICIENTS
Parameter values ; Optimizable (0=NO; 1=YES)
END GAUSSIAN MO COEFFICIENTS
START GAUSSIAN EXPONENTS
Parameter values ; Optimizable (0=NO; 1=YES)
END GAUSSIAN EXPONENTS
START GAUSSIAN PRIMITIVE CORRECTIONS
Parameter values ; Optimizable (0=NO; 1=YES)
END GAUSSIAN PRIMITIVE CORRECTIONS
END MOLORBMODS
opt_orbitals : T
use_orbmods : T
but CASINO doesn't find START GAUSSIAN MO COEFFICIENTS in the correlation.data file.
Code: Select all
ERROR : READ_GWFMOLORB
Expecting e.g. "START GAUSSIAN MO COEFFICIENTS" in correlation.data.
full inputs in the attachment.
Best Vladimir
PS: The error message is misleading. I just remove
Code: Select all
START GAUSSIAN PRIMITIVE CORRECTIONS
Parameter values ; Optimizable (0=NO; 1=YES)
END GAUSSIAN PRIMITIVE CORRECTIONS
--Job's stderr--
Code: Select all
[vladimir-Kubuntu-16:16340] *** An error occurred in MPI_Allreduce
[vladimir-Kubuntu-16:16340] *** reported by process [1949630465,1]
[vladimir-Kubuntu-16:16340] *** on communicator MPI_COMM_WORLD
[vladimir-Kubuntu-16:16340] *** MPI_ERR_TRUNCATE: message truncated
[vladimir-Kubuntu-16:16340] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
[vladimir-Kubuntu-16:16340] *** and potentially your MPI job)