Hi,
I have two questions:
1) large basis set:
I am trying to run benzene with aug-cc-pv6z basis set (testing basis set limit) with PBE96.
My job crashing with the following last comments:
ao basis = "ao basis"
functions = 2856
atoms = 12
closed shells = 21
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./perm/hf.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C aug-cc-pv6z 35 294 8s7p6d5f4g3h2i
H aug-cc-pv6z 27 182 7s6p5d4f3g2h
Message from datlog : logic arrays too small,lpar4= 9 0
Message from datlog : take set of parameters with lpar4= 10 0
Message from datlog : make this change in PREPINT2 0 0
Message from datlog : execution stoped 0 0
texas:datlog 0
------------------------------------------------------------------------
An error occured while computing integrals
current input line :
0:
33:texas:datlog:Received an Error in Communication
This job was run on cray XC30 with "memory total 2000 mb" and with "aprun -n 128 ...."
Here is the relevant part of the input:
#--- prepafe initial scf input guess for DFT
#
scf
maxiter 1000
direct
vectors output hf.movecs
end
task scf energy
# -------------- now run DFT
#
dft
xc pbe96
print "final vector analysis"
mulliken
grid fine
vectors input hf.movecs output pbe96-5z.movecs
end
I would appreciate any suggestion how push these aug-cc-pv6z calculations.
2) Printing MO and their energies
... And another, somewhat unrelated question:
Is there a way to print all MO's with their energies after SCF or DFT is completed?
I tried several different options, such as:
print "final vectors"
print "final vector analysis"
print "mulliken ao"
print "intermediate evals"
mulliken
evals
vectors
... but I was only able to print a fraction of orbitals near the fermi level?
I would appreciate any suggestion/hint.
Best Regards,
Jacek
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