Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy

Download

Tutorial and Scripts for identifying free energy hot-spots

Description / Information

An hands-on tutorial for identifying free energy hot-spots in molecular transformations, including scripts and an example.

If used for publication, please cite the following reference:

J. C. B. Dietschreit, L. D. M. Peters, J. Kussmann, C. Ochsenfeld, J. Phys. Chem. A , in press (2019).

Download hot-spots_tar.gz


Molecular structures for g-tensor calculations

Description / Information

Molecular structures that were used to benchmark the influence of the gauge origin on the electronic g-tensor.

If used for publication, please cite the following reference:

M. Glasbrenner, S. Vogler, C. Ochsenfeld, J. Chem. Phys. 150, 024101 (2018).

Download g-tensor.tar.gz


Molecular structures for preselective screening in exact exchange gradient calculations

Description / Information

Molecular structures that were used to analyze the impact of preselective screening in O(N) exact exchange gradient calculations.

If used for publication, please cite the following reference:

J. Kussmann and C. Ochsenfeld, J. Chem. Theory Comput. 11, 918-922 (2015).

Download prelink_grad_structures.tgz


Molecular structures for benchmarking heteronuclear NMR shifts

Description / Information

Molecular test sets for 19F-, 17O-, 31P- and 15N-NMR shifts.

The structures were optimized at the CCSD(T)/cc-pVTZ level (see publication for further details).

If used for publication, please cite the following reference:

M. Maurer and C. Ochsenfeld, J. Chem. Theory Comput. 11, 37 (2015)

Download nmr-benchmark-set-f-n-o-p.tgz


Molecular structures for benchmarking NMR shifts

Description / Information

A molecular test set covering a broad range of the NMR scale for hydrogen and carbon shifts with high relevance to organic chemistry.

The global minimum structures were obtained at the CCSD(T)/cc-pVTZ level (see publication for further details).

If used for publication, please cite the following reference:

D. Flaig, M. Maurer, M. Hanni, K. Braunger, L. Kick, M. Thubauville, and C. Ochsenfeld, J. Chem. Theory Comput. 10, 572 (2014)

Download nmr-benchmark-set.tgz


Benchmark set for integral screening methods

Description / Information

A set of structures for benchmark/testing of integral screening methods and other approximations for large systems. The set contains insulating, delocalized, radical, and ionic systems with medium to very large systems up to 1707 atoms.

If used for publication, please cite the following reference:
S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J. Chem. Phys. , 136, 144107 (2012).

Reference data is presented in the corresponding supplementary material.

Download benchmark_set.tgz


Structures of oligoprolines

Description / Information

HF/6-31G** optimized capped oligoprolines AcN−[Pro]15−CONH2 and AcN−[Pro]15−CO2CH3 for PP1 and PP2 helical arrangement of the backbone. The initial structures were generated using the program package Maestro assuming idealized dihedral angles for the respective helix backbone
(for PPI: φ = -75°, ψ = 160°, ω = 0° and
for PPII: φ = -75°, ψ = 145°, ω = 180° ).

If used for publication, please cite the following reference:
M. Kuemin, S. Schweizer, C. Ochsenfeld, and H. Wennemers, J. Am. Chem. Soc. , 131, 15474 (2009).

Download pp_structures.tgz


Structures of amylose chains

Description / Information

Structures of amylose chains containing n=1,2,4,8,16,32,48,64 -D-glucose units. The original structures have been obtained by the SWEET tool [A. Bohne, E. Lang, and. C. W. von der Lieth, J. Mol. Model. 4, 33 (1998); A. Bohne, E. Lang, and. C. W. von der Lieth, Bioinformatics 15, 767 (1999)].
The sequence has been reordered by applying the reverse Cuthill-McKee algorithm onto the connectivity matrix.

If used for publication, please cite the following reference:
J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007).

Download

Structures of Linear Alkanes and Glycine Chains

Structures of linear n-alkanes CnH2n+2 with n=10,20,40,80,160.

Structures of linear n-alkanes CnH2n+2 with n=1,2,3,4,5,6,7,8,9,10,13,15,20,30,40,50,60,80,100,160,300,320.

Structures of glycine chains Glyn with n=1,2,3,4,5,6,7,8,9,10,20,30,40,50,60,70,80,90.


SparseCholesky
Description / Information

SparseCholesky provides a set of routines for decomposing and inverting sparse, symmetric positive-definite matrices in a linear scaling fashion. In addition, a linear equation solver is supplied. In the sparse algebra routines the compressed sparse row (CSR) storage format is employed. The code is written in C/C++, but can easily embedded in Fortran code.

If used for publication, please cite the following reference:
S. Schweizer, J. Kussmann, B. Doser, and C. Ochsenfeld, J. Comp. Chem. 29, 1004 (2008).

Download


DNA adenine-thymine fragments
Description / Information

Structures of DNAn fragments containing n=1,2,4,8,16 adenine-thymine base pairs. The original structures have been obtained by the Spartan package.

If used for publication, please cite the following reference:
B. Doser, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 130, 064107 (2009).

Download

Modified Polyalanine Helices
Description / Information

Structures of model peptides consisting of a modified polyalanine helix in different protonation states. The original structures have been obtained by the Maestro package .

If used for publication, please cite the following reference:
C. V. Sumowski and C. Ochsenfeld, J. Phys. Chem. A 113 , 11734 (2009).

Download