Using cc-pV6Z in mpshift?

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Andersx:
Hi,

I am trying to calculate the isotropic chemical shielding of a formamide molecule (HCO-NH2)at the MP2/cc-pV6Z level of theory. However, I get the following error message:

--- Code: --- mpshift(wunray.theory.ki.ku.dk) : TURBOMOLE V6.1 22 Sep 2009 at 17:26:03
Copyright (C) 2009 TURBOMOLE GmbH, Karlsruhe

2010-05-24 18:51:43.048

DIRECT MP2 NMR CHEMICAL SHIFTS

M.Kollwitz, M.Haser, J.Gauss
J.Chem.Phys.108(1998)8295

M.Kollwitz, J.Gauss, Chem.Phys.Lett.260(1996)639

DIRECT RHF NMR CHEMICAL SHIFTS

M.Haser, R.Ahlrichs, H.P.Baron, P.Weis, H.Horn
Theoret.Chim.Acta 83(1992)455

DIRECT DFT NMR CHEMICAL SHIFTS

U. Huniar, PhD Thesis, Univ. of Karlsruhe 1999

quantum chemistry group
universitaet karlsruhe
germany

>>>>> MP2 MP2 MP2 MP2 MP2 MP2 MP2 <<<<<
You specified the MP2 level for
your chemical shifts
>>>>> MP2 MP2 MP2 MP2 MP2 MP2 MP2 <<<<<

*************************************************************************
FMA_ref cc-pV6Z
*************************************************************************

+--------------------------------------------------+
| Atomic coordinate, charge and isotop information |
+--------------------------------------------------+

atomic coordinates atom shells charge pseudo isotop
67.26669143 26.93804602 2.47365151 n 28 7.000 0 0
65.63781680 23.02103322 3.17542007 o 28 8.000 0 0
66.96633266 28.69651005 1.83106579 h 21 1.000 0 0
65.41059005 25.17052395 2.43445527 c 28 6.000 0 0
68.98021855 26.48148772 3.15970647 h 21 1.000 0 0
63.62731674 25.90519140 1.63963090 h 21 1.000 0 0

center of nuclear mass : 66.14329945 25.08133026 2.69478773

center of nuclear charge: 66.16694928 25.20170503 2.66483566

+--------------------------------------------------+
| basis set information |
+--------------------------------------------------+

we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...

type atoms prim cont basis
---------------------------------------------------------------------------
n 1 172 140 cc-pV6Z [7s6p5d4f3g2h1i|27s10p5d4f3g2h1i]
o 1 172 140 cc-pV6Z [7s6p5d4f3g2h1i|27s10p5d4f3g2h1i]
h 3 95 91 cc-pV6Z [6s5p4d3f2g1h|10s5p4d3f2g1h]
c 1 172 140 cc-pV6Z [7s6p5d4f3g2h1i|27s10p5d4f3g2h1i]
---------------------------------------------------------------------------
total: 6 801 693
---------------------------------------------------------------------------

total number of primitive shells : 181
total number of contracted shells : 147
total number of cartesian basis functions : 1008
total number of SCF-basis functions : 693

DETECTED HIGHLY CONTRACTED SHELL(S) WITH CONTRACTION DEPTH 11 !
THIS IS TOO MUCH, SINCE TURBOMOLE INTEGRAL ROUTINES CURRENTLY
ARE LIMITED TO 10 PRIMITIVES WITHIN A CONTRACTED BLOCK OF BASIS FUNCTIONS

========================
internal module stack:
------------------------
molinp
========================

<molinp> abend
mpshift ended abnormally

--- End code ---

Especially this part:

--- Code: --- DETECTED HIGHLY CONTRACTED SHELL(S) WITH CONTRACTION DEPTH 11 !
THIS IS TOO MUCH, SINCE TURBOMOLE INTEGRAL ROUTINES CURRENTLY
ARE LIMITED TO 10 PRIMITIVES WITHIN A CONTRACTED BLOCK OF BASIS FUNCTIONS
--- End code ---

Is there any way to get around this?

Thanks,
Anders Christensen

uwe:
Hi,

the GIAO integral routines have never been intensively tested after the removal of the limitation of the contraction depth. Therefore the old check for a maximum of 10 contractions per shell is still present. There is no way to get around this in the official Turbomole version. You can contact the Turbomole support and you will get a version without the limit, but you should first check for the correctness of the results for a couple of systems.

The only way to get around the problem is to de-contract the basis set a bit. cc-pV6Z has already 11 primitives in one shell for carbon for example. De-contracting makes the basis set larger, and the results will of course not be of cc-pV6Z quality but a bit more towards basis set limit. However, the calculation will take (much?) longer!

De-contracting is relatively easy. Make a usual input and edit the basis file. Split e.g. 11s to 6s and 5s (you do not have to change the contraction coefficients, just change the 11s to 6s and add one line after the first 6 primitives). Remove the $rundimension keyword in the control file, delete the orbitals and rerun define to make new orbitals with eht. Then of course dscf and mp2prep -c again.

Regards,

Uwe

Andersx:
Thank you for the answer! I will do so and contact the support team. Unfortunately, I don't think de-contraction is a viable option in this situation, but thank you for the suggestion.

Also, are there any newer version of mpshift which works in parallel with MP2?

Thanks,
Anders

Andersx:
Hey, Turbomole. Thank you for all the support! I got the new version of mpshift with support for more than 10 contractions, and it seems to work fine, thanks! However, now I have a problem with mp2prep. I can only specify up to 99,999 MB (=100 GB) of disk space via this line:

mp2prep -c -p 99999 -m 5900

If I specify any higher number (e.g. -p 100000, which is just 1 higher), I'm told, that "Diskspace must be numeric." :)
So when I run my calculations, I quickly run over the max allowed diskspace for the calculation, even though I have 1.3 TB available on the cluster.

--- Code: --- ---------------------------------------------------
expected total disk space for this pass : 99969 Mbytes
(the files "*" and two of the three files "-" are needed)
---------------------------------------------------

**********************************************************************
resulting maximum disk storage requirement : 99969 Mbyte
**********************************************************************

mpshift statistics run ended normally

--- End code ---

How do I let mpshift run with more than 100GB's of scratch space with mp2prep?

Best regards, Anders

uwe:
Hi,

m2prep is just a shell script in $TURBODIR/scripts - quite an old one actually...

Edit mp2prep and search for the lines:

--- Quote ---if [ -n "$PLATT" ]; then
case $PLATT in
[0-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) : ;;
*) echo "Diskspace must be numeric.
$usage" >&2
exit 1;;
esac
fi
--- End quote ---

Either extend the [0-9] line or simply remove the complete if or the exit 1.

Regards,

Uwe

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