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Exploring Chemsoft Software
Ernst J. SchumacherUniversity of Bern, Switzerland
and Arlen VisteAugustana College (SD)
25 Aug 2004
Exploring Chemsoft Software
In memory of Prof. Wayne P. Anderson (1942-2003)
Bloomsburg University (PA)colleague and friend in MoleCVUE
fan of Linux and GAMESS
http://facstaff.bloomu.edu/wpa/http://ed.augie.edu/~webmo/
Molecular Modeling on an Undergraduate Budget
This presentation will explore three software packages which are freely available on the Chemsoft website in Switzerland. http://www.chemsoft.ch/ These provide very convenient graphical interfaces (scripts) for PC-GAMESS (recent DFT version of Alex Granovsky), GAMESS (US), and Fda (non-relativistic atomic structure).
These packages are in the spirit of Wayne P. Anderson, who developed and published a convenient graphical interface for PC-GAMESS shortly before his untimely death in July 2003. http://jchemed.chem.wisc.edu/JCEDLib/WebWare/collection/reviewed/WW017/
Exploring Chemsoft Software http://www.chemsoft.ch/
FDAAtomic StructureDialect script by EJS for code of David J. Hesterberg (1995) based on Hermann and Skillman (1963)
PCGam and RunPcg Dialect scripts by EJS forPC-GAMESS (v. 6.4, Alex Granovsky, 2004)RunPcg style inspired by Wayne Anderson
Cygam and WingRun Dialect scripts by EJS forGAMESS (compiled under Cygwin by Nuno Bandeira in collaboration with E J Schumacher2003-2004)WingRun style inspired by Wayne Anderson
Exploring Chemsoft Software
Ernst Schumacher
Prof. Emeritus
University of Berne
Switzerland
With son and grandson
http://www.chemsoft.ch/
http://www.dcb.unibe.ch/groups/schumacher/
Exploring Chemsoft Software
FDAFinite Difference Atomic Structure calculations
Carbon
http://www.dcb.unibe.ch/groups/schumacher/qc/fda.htm
FDA
This little script lets you compute energies and orbitals of atoms for any electron configuration you might fancy: Atoms in ground state, atomic ions, ionization potentials, electron affinities, inner excitations for X-ray terms, outer excitations for UV/VIS spectra. The computing engine is the program FDA which is based on an SCF procedure using a Density Functional method and the Xalpha functional proposed in the sixties by Herman & Skillman (1963). The source code from David J. Heisterberg (1995) is further developed (and corrected) and FDA gives more accurate results. It is written in C/C++ and can be compiled e.g. with Visual C/C++, 6.0.
http://server.ccl.net/cgi-bin/ccl/message.cgi?1995+04+13+010http://www.ccl.net/cca/software/SOURCES/Cpp/atomic-DF/index.shtml
FDA
Carbon -- Total density: r2R2 vs r1 bohr = 0.5292 Å
FDA
Carbon -- Orbitals: rR vs r
FDA
Orbital Summary -- Carbon nl occ E KE <1/r> <r> 1s 2.00 -10.8710 16.5840 5.7583 0.2643 2s 2.00 -0.6769 1.8255 0.9670 1.5010 2p 2.00 -0.3555 1.4282 0.8313 1.6628
Energy Summary kinetic energy = 39.6755 potential energy = -77.0810 one-electron energy = -51.0043 two-electron energy = 13.5987
total energy = -37.4055 virial ratio = -1.9428
Energy units1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV
FDA
Silicon -- Total density: r2R2 vs r
FDA
Tin -- Total density: r2R2 vs r
FDA
Uuq (Z = 114) -- Total density: r2R2 vs r
PCGam
The PCgam script is a simple frontend for composing and running PC Gamess jobs on single CPU systems or in parallel on SMP and/or separated nodes.
A new version 6.4 of PC GAMESS has been released on 09 March 2004, running under a Windows (98SE, ME, NT, 2K, XP) or Linux environments. Alex A. Granovsky, Lomonosov State University, Moscow, has developed it and added a rich set of 25 Functionals with fast DFT algorithms. Included are a FASTDIAG.dll and various instructions for the different executables optimized for a number of CPU's. An even faster version 6.5 will be released shortly. It has linear scaling for large molecules.
PCGam
PCGam Dialect script
singlet CH2
B3LYP1/6-311+G(d,p)
http://www.chemsoft.ch/qc/pcgam.html
PCGam structure visualization with Jmol
CH2 singlet CH2 triplet 101.5 o B3LYP1 134.1 o
Herzberg 102.4 o NIST 135.5 o ground state
Energy -39.1472226265 a.u. Energy -39.1665909580 a.u.
http://srdata.nist.gov/cccbdb/
Energy units 1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV =219470 cm-1
PCGam visualization with Molekel
CH2 singlet
Electron density Electron density surfacewith electrostatic potential
PCGam visualization with Molekel
CH2 singlet
HOMO - 2 HOMO - 1 HOMO
RUNpcg
RUNpcg is a 'Dialect' GUI used in conjunction with PC Gamess (Alex A. Granovsky, 2004). RUNpcg allows one to build a molecule, save it, run PC Gamess, and view the structure directly from the output or as a .pdb or .xyz file using free software that can be downloaded off the Internet. By using the 'Configuration File', one can customize the interface to one’s own system.
The style of RUNpcg is inspired by Wayne P. Anderson’s pcgRUN 1.0 (J Chem Ed, 2003, implemented in Tcl/Tk). Just one piece of software has been borrowed from WPA. This is 'gamout2pdb.exe', a FORTRAN binary which produces three files based on PC GAMESS output, 'molecule.pdb', 'molecule.ent' identical to the previous, and 'molecule.xyz'.
RUNpcg
PC GAMESS 6.4Alex Granovsky
C6H6
D6h
B3LYP1/6-31G(d)
Optimize
Hessian
Raman
RUNpcg
Input
RUNpcg
Advanced
RUNpcg
Visualization with Molekel
RUNpcgNORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION-------------------------------------------------------- 6 7 8 9 10 FREQUENCY: 19.51 415.23 415.23 619.20 619.20 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 13.117 0.006 0.009 3.989 4.113 DEPOLARIZATION: 0.750 0.750 0.476 0.727 0.691
11 12 13 14 15 FREQUENCY: 694.42 718.07 864.51 864.51 968.85 IR INTENSITY: 1.83527 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 5.952 5.952 0.009 DEPOLARIZATION: 0.155 0.750 0.750 0.750 0.626
16 17 18 19 20 FREQUENCY: 968.85 1010.83 1015.50 1021.15 1067.84 IR INTENSITY: 0.00000 0.00000 0.00002 0.00000 0.07878 RAMAN INTENSITY: 0.013 0.000 54.945 0.000 0.000 DEPOLARIZATION: 0.352 0.750 0.098 0.316 0.750
21 22 23 24 25 FREQUENCY: 1067.84 1184.90 1207.39 1207.39 1356.31 IR INTENSITY: 0.07857 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 10.411 15.804 0.000 DEPOLARIZATION: 0.750 0.025 0.700 0.373 0.001
26 27 28 29 30 FREQUENCY: 1386.39 1530.30 1530.30 1654.90 1654.90 IR INTENSITY: 0.00000 0.15280 0.15279 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 0.000 11.791 11.691 DEPOLARIZATION: 0.181 0.750 0.750 0.735 0.750
31 32 33 34 35 FREQUENCY: 3151.21 3160.03 3160.03 3176.97 3176.97 IR INTENSITY: 0.00000 0.00000 0.00000 1.23177 1.23170 RAMAN INTENSITY: 0.000 136.160 136.106 0.000 0.000 DEPOLARIZATION: 0.662 0.749 0.750 0.750 0.750
36 FREQUENCY: 3191.27 IR INTENSITY: 0.00001 RAMAN INTENSITY: 344.428 DEPOLARIZATION: 0.115
RUNpcg
IR and Raman spectrum
RUNpcg
Mode 181016 cm-1
(unscaled)
Mode 261386 cm-1
(unscaled)
Mode 36: 3191 cm-1 (unscaled)
(Modes 1-6 are translation + rotation)
WingRUN
WingRUN is a 'Dialect' GUI used in conjunction with a special version of the original "GAMESS", version 19 May 2004 R3, running in a Windows environment (98SE, ME, NT, 2K, XP) with the help of Cygwin1.dll but without the necessity of a full Cygwin installation. Nuno A.G. Bandeira, Lisbon, has compiled a WinGamess version with special compilation/linking scripts, available from GAMESS-US.
WingRUN allows one to build a molecule, save it, run Gamess, and view the structure directly from the output or as a .pdb or .xyz file using free software that can be downloaded off the Internet. By using the 'Configuration File', one can customize the interface to one’s own system. An earlier version, Cygam, similar in type to Pcgam, has now been discontinuedThe style of WingRUN, similar to RUNpcg, is inspired by Wayne P. Anderson’s pcgRUN 1.0.
WingRUN
GAMESS 19 May 2004 R3compiled under Cygwin by Nuno A. G. Bandeira
CH4
Td6-31G(d)OptimizeHessianRaman
WingRUN
CH4 electron density with MEP
WingRUN
CH4 IR and Raman spectrum
WingRUN
Property from CH41641.out
NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION --------------------------------------------------------
1 2 3 4 5 FREQUENCY: 0.03 0.03 0.03 3.86 3.86 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 0.000 0.000 0.000 DEPOLARIZATION: 0.359 0.363 0.339 0.451 0.454
6 7 8 9 10 FREQUENCY: 3.86 1487.94 1487.94 1487.94 1702.60 IR INTENSITY: 0.00000 0.24303 0.24303 0.24303 0.00000 RAMAN INTENSITY: 0.000 2.642 2.641 2.641 32.667 DEPOLARIZATION: 0.609 0.750 0.750 0.750 0.750
11 12 13 14 15 FREQUENCY: 1702.60 3197.23 3301.74 3301.74 3301.74 IR INTENSITY: 0.00000 0.00000 0.94215 0.94216 0.94216 RAMAN INTENSITY: 32.667 134.601 65.026 65.026 65.026 DEPOLARIZATION: 0.750 0.000 0.750 0.750 0.750
(Modes 1-6 are translation + rotation)
WingRUN
Mode 7 T2 1488 cm-1 unscaled Mode 11 E 1703 cm-1 unscaled
Mode 12 A1 3197 cm-1 unscaled Mode 13 T2 3302 cm-1 unscaled
(Modes 1-6 are translation + rotation)
Protonation of CH4
PCgam scriptPC GAMESS 6.5(Alex A. Granovsky)
DFT Calculations on CH4 and CH5
+ (2 confomers)B3LYP1/6-311+G(d,p)
Protonation of CH4
CH4 Energy
-40.5344787375 a.u.
CH5+ Energy
-40.7443648344 a.u.
CH5+ Energy
-40.7467844215 a.u.
1 a.u. = 1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV
Exploring Chemsoft Software
Molecular builders
ArgusLab 3.1 and 4.0(Windows)
currently free for academic use
http://www.arguslab.com/
Exploring Chemsoft Software
Molecular builders
ACD ChemSketch
Exploring Chemsoft Software
Molecular builders
Marvin (online demo)from ChemAxon
http://ed.augie.edu/~viste/builder/index.html
Exploring Chemsoft Software
Molecular builders
GhemicalA molecular modelling package released under the GNU GPL
Linux
http://www.uku.fi/~thassine/ghemical/http://bioinformatics.org/ghemical/http://www.vigyaancd.org/
Exploring Chemsoft Software
PCgam scriptPC GAMESS 6.5(Alex A. Granovsky)
DFT Calculations on CO, COH+, HCO+
B3LYP1/6-311+G(d,p)
Exploring Chemsoft Software
CO polarity
CO mep scale CO electron density with mep
Dipole momentC- O+
Calculated dipole moment: 0.072 Debye with C- O+Expt: 0.1222 D with C- O+ (electric resonance molecular beam expt)[Frank Jensen, Introduction to Computational Chemistry, 1999, p. 286]
CO HOMO
Mulliken charges C = +0.019 O = -0.019Löwdin charges C = +0.095 O = -0.095
Exploring Chemsoft Software
Protonation of CO
CO Energy-113.3505430503 a.u.
COH+ Energy -113.5205749573 a.u.
HCO+ Energy-113.5831658647 a.u.
1 a.u. = 1 Hartree = 2625.5 kJ/mol = 627.51 kcal/mol = 27.211 eV
Molecular Modeling on an Undergraduate Budget Exploring Chemsoft Software
Summary
This presentation has explored three software packages which are freely available on the Chemsoft website in Switzerland. http://www.chemsoft.ch/
These provide convenient graphical interfaces (Dialect scripts) for PC-GAMESS (recent DFT version of Alex Granovsky), GAMESS (US), and Fda (non-relativistic atomic structure).
These packages are in the spirit of Wayne P. Anderson.
Exploring Chemsoft Software
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