echo
start molecule
title "CO"
charge 0
geometry units angstroms print xyz
symmetry c1
C 1.23046 -0.22006 -0.00656
O 2.19160 0.45243 0.23176
end
basis spherical
* library cc-pVTZ
end
tce
freeze atomic
#mbpt4
mbpt4sdq(t)
#ccsd(t)
2eorb
end
task tce energy
The above job runs to completion with ccsd(t) selected but fails with mbpt4 or mbpt4sdq(t). The error is
...
MBPT(2) iterations
--------------------------------------------------------
Iter Residuum Correlation Cpu Wall
--------------------------------------------------------
key= 3
hashv2: key not found 2 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
I found the following in tce_init.F that is supposed to prevent these errors:
c
c PREVENT "hashv2: key not found" errors
c
if(intorb.and.nointorb) then
if(nodezero) then
write(LuOut,*) '2eorb does not work with ',ctype
endif
call errquit('tce_init: method incompatible with 2eorb',
+ 0,CALC_ERR)
endif
I don't know if the problem is that MBPT is supposed to work with 2eorb, but somehow doesn't, or that the nointorb condition is not set for MBPT methods before it reaches the test quoted here.
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