Codes for calculating the rovibrational spectra of triatomic molecules
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H3+Jacobi
H3+Radau
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var.dvr

README.md

DVR3D

A program suite for the calculation of rotation-vibration spectra of triatomic molecules

Jonathan Tennyson, Maxim A Kostin, Paolo Barletta, Gregory J Harris, Oleg L Polyansky, Jayesh Ramanlal and Nikolai F Zobov

The files for this program suite are structured as follows:

Main directory: Files cpc.* and fig2.ps are the text of the article documenting the programs. *.f90 are the sources of the individual modules which make up the program suite. *.f are utility programs taken from other sources. (references in the article).

Subdirectory provide test runs including sample output. These are:

H3+Jacobi calculation for H3+ in Jacobi coordinate giving a sample spectrum. H3+Radau calculation for H3+ in Radau coordinates including rotational excitation. HCN calculation for HCN in Jacobi coordinates giving a sample spectrum. water calculation for water in Radau coordinates giving a sample spectrum and doing a property calculation.

The files in these directory have the following structure: script a file to run the test in that directory. Note: 1. The file is written in linux and uses the Intel fortran compiler. 2. The relevent program sources are assumed to be in the same directory. 3. A set of blas routines are (linked as 'natblas' in the examples) are required for all runs. pot*.f potential energy surface for the molecule in question dip*.f dipole moment surface for the molecule in question prop*.f90 property surfaces for the molecule in question (water only) .job input data for a particular job step result test run output for a particular job step

Individual files are:

Main directory

cpc.bbl bibliography file for the article/documentation. cpc.pdf pdf of the article/documentation. cpc.ps postscript version of the article/documentation. cpc.tex latex source of the article/documentation. dipole3.f90 Source of program DIPOLE3. dpsort.f Sorting program required by spectra. dsyev.f Lapack diagonaliser. dvr3drjz.f90 Source of program DVR3DRJZ. f02fjf.f NAG iterative diagonaliser used by ROTLEV3 and ROTLEV3B. fig2.ps postscript figure for article/documentation. rotlev3b.f90 Source of program ROLTEV3B. rotlev3.f90 Source of program ROLTEVB. rotlev3z.f90 Source of program ROLTEV3Z. spectra.f90 Source of program SPECTRA. wfnread.f90 Utility for reading wavefunction files generated by. DVR3DRJZ, ROTLEV3 and ROTLEV3B. xpect3.f90 Source of program XPECT3.

directory H3+Jacobi

dip_h3p.f H3+ dipole surface due to Roehse et al, J Chem Phys 101, 2231 (1994). dip.job Input data for DIPOLE3 step of calculation. dvrJ0.job Input data for DVR3DRJZ step with J=0. dvrJ1.job Input data for DVR3DRJZ step with J=1. pot_h3p.f90 H3+ potential due to Polyansky et al, Mol. Phys., 98, 261 (2000).
result.H3p.dip Output of DIPOLE3 step of calculation result.H3p.J0.dvr Output of DVR3DRJZ step with J=0. result.H3p.J1even.dvr Output of DVR3DRJZ step with J=1. result.H3p.J1even.rot Output of ROTLEV3 step of calculation. result.H3p.spec Output of SPECTRA step of calculation. rot.job Input data for ROTLEV3 step of calculation. [script Macro to execute test run (see notes above).] spec.job Input data for SPECTRA step of calculation.

directory H3+RADAU

dvreven.job Input data for DVR3DRJZ step with J=1 even. dvrodd.job Input data for DVR3DRJZ step with J=1 odd. pot_h3p.f90 H3+ potential due to Polyansky et al,Mol. Phys., 98, 261 (2000). result.H3p.even.dvr Output of DVR3DRJZ step with J=1 even. result.H3p.odd.dvr Output of DVR3DRJZ step with J=1 odd. result.H3p.rot Output of ROTLEV3Z step of calculation. rot.job Input data for ROTLEV3Z step of calculation. script Macro to execute test run (see notes above).

directory HCN

source/dip_HCN.f HCN dipole surface of van Mourik et al, J Chem Phys 115, 3706 (2001). source/pot_HCN.f HCN potential of van Mourik et al, J Chem Phys 115, 3706 (2001). jobs/dip.job Input data for DIPOLE3 step of calculation. jobs/dvr.job Input data for DVR3DRJZ step with J=2. jobs/rot.job Input data for ROTLEV3 step of calculation. jobs/spec.job Input data for SPECTRA step of calculation. results/result.HCN.dip Output of DIPOLE3 step of calculation. results/result.HCN.dvr Output of DVR3DRJZ step with J=2. results/result.HCN.rot Output of ROTLEV3 step of calculation. results/result.HCN.spec Output of SPECTRA step of calculation. script Macro to execute test run (see notes above).

directory water

dip.job Input data for DIPOLE3 step of calculation. dip_water.f Water dipole surface due to Lynas-Gray et al (to be published). dvr0.job Input data for DVR3DRJZ step with J=0. dvr-even.job Input data for DVR3DRJZ step with J=2 even. dvr-odd.job Input data for DVR3DRJZ step with J=2 odd. pot_water.f Water potential of Shirin et al J Chem Phys 118, 2124 (2003). prop_water.f90 Sample properties file. result-0.water.dvr Output of DVR3DRJZ step with J=0. result-0.water.xpect Output of XPECT3 step with J=0. result-2.water.xpect Output of XPECT3 step with J=2. result-even.water.dvr Output of DVR3DRJZ step with J=2 even. result-even.water.rot Output of ROTLEV3 step of calculation J=2 even. result-odd.water.dvr Output of DVR3DRJZ step with J=2 odd. result-odd.water.rot Output of ROTLEV3 step of calculation J=2 odd. result.water.dip Output of DIPOLE3 step of calculation. rot.job Input data for ROTLEV3B step of calculation (both even and odd). script macro to execute test run (see notes above). xpect0.job Input data for XPECT3 step with J=0. xpect2.job Input data for XPECT3 step with J=2.