Package: nwchem
Version: 6.1-3
Severity: serious
Justification: Renders package unfit for release
Version 6.1 has two grave regressions compared to 6.0:
1. Analytic MCSCF gradients are totally wrong, resulting in non
converging geometry optimizations
2. Semidirect DFT calculations result in qualitatively wrong energies
Ad 1:
This is the input file (QA/tests/mcscf_ch2/mcscf_ch2.nw in the source
tree):
--8<--
echo
start ch2
title "CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry"
geometry units au
C 0 0 0
H 0 1.87 -0.82
symmetry c2v
end
basis
C library 6-31g**
H library 6-31g**
end
task scf
mcscf
active 6
actelec 6
state 3B1
end
task mcscf optimize
mcscf
state 1A1
end
task mcscf
--8<--
This is the output from 6.0-2, piped through "grep ^@ | cut -c -68":
@ Step Energy Delta E Gmax Grms Xrms Xmax
@ ---- ---------------- -------- -------- -------- -------- --------
@ 0 -38.95855140 0.0D+00 0.00740 0.00610 0.00000 0.00000
@ 1 -38.95874023 -1.9D-04 0.00103 0.00059 0.00865 0.01516
@ 2 -38.95876004 -2.0D-05 0.00046 0.00037 0.00637 0.01345
@ 3 -38.95876065 -6.1D-07 0.00000 0.00000 0.00063 0.00132
@ 3 -38.95876065 -6.1D-07 0.00000 0.00000 0.00063 0.00132
This is the output from 6.1-3:
@ Step Energy Delta E Gmax Grms Xrms Xmax
@ ---- ---------------- -------- -------- -------- -------- --------
@ 0 -38.95855140 0.0D+00 0.07784 0.07395 0.00000 0.00000
@ 1 -38.95696026 1.6D-03 0.05334 0.04885 0.04900 0.10113
@ 2 -38.95570226 1.3D-03 0.05502 0.04832 0.01535 0.02930
@ 3 -38.95665326 -9.5D-04 0.06689 0.05471 0.01439 0.02852
@ 4 -38.95717107 -5.2D-04 0.07566 0.06209 0.01026 0.01901
@ 5 -38.95708206 8.9D-05 0.05443 0.05175 0.00229 0.00432
@ 6 -38.95701518 6.7D-05 0.07294 0.05985 0.00118 0.00248
@ 7 -38.95693884 7.6D-05 0.05269 0.05043 0.00121 0.00256
@ 8 -38.95691119 2.8D-05 0.06577 0.05379 0.00042 0.00086
@ 9 -38.95691174 -5.5D-07 0.18549 0.15361 0.00002 0.00004
@ 10 -38.95697624 -6.4D-05 0.04261 0.03892 0.00115 0.00234
@ 11 -38.95700216 -2.6D-05 0.04244 0.03878 0.00044 0.00075
@ 12 -38.95842296 -1.4D-03 0.09093 0.07566 0.03564 0.06462
@ 13 -38.95819225 2.3D-04 0.09130 0.07554 0.00882 0.01549
@ 14 -38.95767335 5.2D-04 0.05886 0.05604 0.01328 0.02317
@ 15 -38.95757527 9.8D-05 0.05789 0.05516 0.00206 0.00364
@ 16 -38.95736754 2.1D-04 0.05598 0.05343 0.00407 0.00715
@ 17 -38.95714460 2.2D-04 0.07376 0.06058 0.00401 0.00704
@ 18 -38.95711506 3.0D-05 0.18058 0.14965 0.00049 0.00094
@ 19 -38.95711712 -2.1D-06 0.05094 0.04951 0.00004 0.00006
@ 20 -38.95711525 1.9D-06 0.04207 0.03840 0.00010 0.00025
@ 20 -38.95711525 1.9D-06 0.04207 0.03840 0.00010 0.00025
Note the random values for Gmax (maximum gradient) and Grms (median
gradient). The test suite calculation aborted after the default maximum
amount of 20 iterations without convergence.
Ad 2:
This is the input file (adopted from
QA/tests/dft_semidirect/dft_semidirect.nw in the source tree, which
shows the same behaviour, but is more expensive to run):
--8<--
echo
start dft_semidirect
memory stack 300 mb heap 150 mb global 250 mb
# do calculation with direct for comparison
set int:txs:limxmem 30000000
geometry units angstrom noautoz nocenter noautosym
O 0.00000000000000 0.00000000000000 -0.26192472620000
H 0.00000000000000 0.77162768440000 0.34261631290000
H 0.00000000000000 -0.77162768440000 0.34261631290000
end
basis "ao basis" spherical
* library cc-pvdz
end
tddft
nroots 2
end
dft
xc b3lyp
convergence energy 1e-8 density 1e-7 gradient 1e-7
vectors input atomic
direct
end
task tddft energy
# test new method of semidirect input
dft
xc b3lyp
convergence energy 1e-8 density 1e-7 gradient 1e-7
vectors input atomic
semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk
end
task tddft energy
# test old method of semidirect input
scf
semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk
end
dft
xc b3lyp
convergence energy 1e-8 density 1e-7 gradient 1e-7
vectors input atomic
end
task tddft energy
--8<--
This is the output from 6.0-2, piped through "egrep -e
'(Total.DFT|Excitation)'":
Total DFT energy = -76.420328702970
Excitation energy = 0.272382539701
Excitation energy = 0.245024871199
Total DFT energy = -76.420328702972
Excitation energy = 0.272382539704
Excitation energy = 0.245024871205
Total DFT energy = -76.420328702972
Excitation energy = 0.272382539704
Excitation energy = 0.245024871205
This is the output from 6.1-3:
Total DFT energy = -76.420328702972
Excitation energy = 0.272382539701
Excitation energy = 0.245024871199
Total DFT energy = -84.163008005292
Excitation energy = 0.432147825828
Excitation energy = 0.392466494410
Total DFT energy = -92.285951773846
Excitation energy = 0.586049142135
Excitation energy = 0.532145253480
Note how the total energies are different for 6.1-3 between the three
(physically identical) runs, same for the excitation energies.
Cheers,
Michael
--
To UNSUBSCRIBE, email to debian-bugs-rc-requ...@lists.debian.org
with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org
