[molpro-user] isotope vibrational frequencies
Kirk Peterson
kipeters at wsu.edu
Wed Dec 10 21:40:42 GMT 2008
Jeremy,
actually if one uses the "init" option rather than "iso", things work
fine:
***,HCl
memory,100,M
gprint,distance=1,angle=1
geometry={X,Y,ANGSTROM
H,
Cl, H, R1}
R1 = 1.27
basis=VDZ
mass,init,H=2.0141018,Cl=34.96885271
{HF}
{OPTG}
{Frequencies}
mass,init,H=1.00794,Cl=34.96885271
{Frequencies}
-Kirk
On Dec 9, 2008, at 8:32 AM, Kirk Peterson wrote:
> Jeremy,
>
> ummm, this seems like a bit of a bug. The only way I could get the
> 2nd frequency job to accept the new masses was to restart the
> calculation from file 2:
>
> ***,HCl
> memory,100,M
> FILE,2,HCl.WFU
> gprint,distance=1,angle=1
> geometry={X,Y,ANGSTROM
> H,
> Cl, H, R1}
> R1 = 1.27
> basis=VDZ
> ! mass,iso,H=2.0141018,Cl=34.96885271
> ! {HF}
> ! {OPTG}
> ! {Frequencies}
> mass,iso,H=1.00794,Cl=34.96885271
> {Frequencies}
>
>
> -Kirk
>
> On Dec 9, 2008, at 6:57 AM, Jeremy Merritt wrote:
>
>> Dr. Peterson,
>> Thankyou for your reply. However this still doesn't fully work for
>> me. My output file is below. The calculation does correctly
>> redefine the mass for the 1st freq. calculation, but then I get the
>> same answer for the second freq. calc. I even tried to recalculate
>> the hessian with {frequencies,new} for the second freq. calc and it
>> still gives the vibrational freq. of DCl.
>>
>> Any suggestions?
>> Thanks,
>> Jeremy
>>
>>
>> ***,HCl
>> FILE,2,HCl.WFU,NEW
>> memory,200,M
>> gprint,distance=1,angle=1
>> geometry={X,Y,ANGSTROM
>> H,
>> Cl, H, R1}
>> R1 = 1.27
>> basis=VDZ
>> mass,iso,H=2.0141018,Cl=34.96885271
>> {HF}
>> {OPTG}
>> {Frequencies}
>> mass,iso,H=1.00794,Cl=34.96885271
>> {Frequencies}
>>
>> Variables initialized (599), CPU time= 0.01 sec
>> Commands initialized (355), CPU time= 0.02 sec, 460 directives.
>> Default parameters read. Elapsed time= 0.09 sec
>> Checking input...
>> Passed
>> 1
>>
>>
>> *** PROGRAM SYSTEM MOLPRO ***
>> Copyright, University College Cardiff
>> Consultants Limited, 2004
>>
>> Version 2008.1 linked 25 Aug 2008
>> 15:17:21
>>
>>
>> **********************************************************************************************************************************
>> LABEL * HCl
>> Linux-2.6.4-52-smp/f23(x86_64) 64 bit
>> version DATE: 9-
>> Dec-08 TIME: 09:18:52
>> **********************************************************************************************************************************
>>
>> Patch level: 3
>> **********************************************************************************************************************************
>>
>> Variable memory set to 8000000 words, buffer space 230000 words
>>
>>
>>
>> Permanent file 2 hcl.wfu assigned. Implementation=df
>>
>>
>> **********************************************************************************************************************************
>> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
>> 2 1 0.03
>> 500 VAR
>> PROGRAMS * TOTAL FILE
>> CPU TIMES * 0.28 0.00
>> REAL TIME * 0.34 SEC
>> DISK USED * 0.03 MB
>> **********************************************************************************************************************************
>>
>> SETTING R1 = 1.27000000
>> Variable memory set to 200000000 words, buffer space 230000 words
>>
>> SETTING BASIS = VDZ
>>
>> SETTING MASS FOR H (Z= 1) TO 2.014
>> SETTING MASS FOR CL (Z= 17) TO 34.969
>>
>>
>> Recomputing integrals since basis changed
>>
>>
>> Using spherical harmonics
>>
>> Library entry H S cc-pVDZ selected for orbital
>> group 1
>> Library entry H P cc-pVDZ selected for orbital
>> group 1
>> Library entry CL S cc-pVDZ selected for orbital
>> group 2
>> Library entry CL P cc-pVDZ selected for orbital
>> group 2
>> Library entry CL D cc-pVDZ selected for orbital
>> group 2
>>
>> 1PROGRAM * SEWARD (Integral evaluation for generally contracted
>> gaussian basis sets) Author: Roland Lindh, 1990
>>
>> Geometry written to block 1 of record 700
>>
>> Orientation using atomic masses Molecule type: Linear
>> User-specified symmetry elements: X,Y
>> Symmetry elements: X,Y
>> Rotational constants: 164.5313064 164.5313064 0.0000000
>> GHz
>>
>> Point group C2v
>>
>>
>>
>> ATOMIC COORDINATES
>>
>> NR ATOM CHARGE X Y Z
>>
>> 1 H 1.00 0.000000000 0.000000000 -2.269250136
>> 2 CL 17.00 0.000000000 0.000000000 0.130702051
>>
>> Bond lengths in Bohr (Angstrom)
>>
>> 1-2 2.399952187
>> (1.270000000)
>>
>> NUCLEAR CHARGE: 18
>> NUMBER OF PRIMITIVE AOS: 49
>> NUMBER OF SYMMETRY AOS: 48
>> NUMBER OF CONTRACTIONS: 23 ( 12A1 + 5B1 + 5B2
>> + 1A2 )
>> NUMBER OF CORE ORBITALS: 5 ( 3A1 + 1B1 + 1B2
>> + 0A2 )
>> NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2
>> + 0A2 )
>>
>>
>> NUCLEAR REPULSION ENERGY 7.08347445
>>
>> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 2
>>
>> Eigenvalues of metric
>>
>> 1 0.209E-01 0.656E-01 0.103E+00 0.165E+00 0.927E+00 0.100E+01
>> 0.100E+01 0.100E+01
>> 2 0.124E+00 0.651E+00 0.100E+01 0.123E+01 0.199E+01
>> 3 0.124E+00 0.651E+00 0.100E+01 0.123E+01 0.199E+01
>> 4 0.100E+01
>>
>>
>> Contracted 2-electron integrals neglected if value below 1.0D-11
>> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>>
>> 0.262 MB (compressed) written to integral file (100.0%)
>>
>>
>> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 12241. BUFFER
>> LENGTH: 32768
>> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 12241 RECORD
>> LENGTH: 524288
>>
>> Memory used in sort: 0.57 MW
>>
>> SORT1 READ 16495. AND WROTE 9376. INTEGRALS IN 1
>> RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC
>> SORT2 READ 9376. AND WROTE 12241. INTEGRALS IN 1
>> RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC
>>
>> FILE SIZES: FILE 1: 2.3 MBYTE, FILE 4: 4.2 MBYTE,
>> TOTAL: 6.6 MBYTE
>>
>> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000
>> 0.000000 0.000000
>>
>>
>> **********************************************************************************************************************************
>> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
>> 1 19 2.13 500 610 700
>> 900 950 970 1000 129 960
>> 1100 VAR BASINP
>> GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
>> 1400 1410 1200
>> 1210 1080 1600 1650 1300
>> 1700 T V
>> H0 H01 AOSYM SMH MOLCAS ERIS OPER
>> 2 4 1.11 500 610 700
>> 1000 VAR BASINP
>> GEOM BASIS
>> PROGRAMS * TOTAL INT FILE
>> CPU TIMES * 0.40 0.09 0.00
>> REAL TIME * 0.53 SEC
>> DISK USED * 7.90 MB
>> **********************************************************************************************************************************
>>
>> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J.
>> Werner
>>
>>
>> NUMBER OF ELECTRONS: 9+ 9-
>> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
>> MAX. NUMBER OF ITERATIONS: 60
>> INTERPOLATION TYPE: DIIS
>> INTERPOLATION STEPS: 2 (START) 1 (STEP)
>> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
>>
>>
>>
>> Orbital guess generated from atomic densities. Occupancy: 6
>> 2 2 0
>>
>> Molecular orbital dump at record 2100.2
>>
>> ITERATION DDIFF GRAD ENERGY 2-
>> EL.EN. DIPOLE MOMENTS DIIS
>> 1 0.000D+00 0.000D+00 -460.07344612 366.700881
>> 0.000000 0.000000 -0.981778 0
>> 2 0.000D+00 0.195D-01 -460.08804901 365.127719
>> 0.000000 0.000000 -0.501179 1
>> 3 0.478D-01 0.619D-02 -460.08927421 365.611507
>> 0.000000 0.000000 -0.575282 2
>> 4 0.909D-02 0.141D-02 -460.08940947 365.565954
>> 0.000000 0.000000 -0.558117 3
>> 5 0.327D-02 0.277D-03 -460.08941449 365.576206
>> 0.000000 0.000000 -0.555003 4
>> 6 0.611D-03 0.412D-04 -460.08941458 365.572539
>> 0.000000 0.000000 -0.554803 5
>> 7 0.858D-04 0.930D-05 -460.08941459 365.573051
>> 0.000000 0.000000 -0.554676 6
>> 8 0.321D-04 0.106D-05 -460.08941459 365.573013
>> 0.000000 0.000000 -0.554658 6
>> 9 0.319D-05 0.191D-06 -460.08941459 365.573014
>> 0.000000 0.000000 -0.554655 5
>> 10 0.639D-06 0.125D-07 -460.08941459 365.573014
>> 0.000000 0.000000 -0.554654 0
>>
>> Final occupancy: 5 2 2 0
>>
>> !RHF STATE 1.1 Energy -460.089414586984
>> Nuclear energy 7.08347445
>> One-electron energy -649.95939593
>> Two-electron energy 182.78650689
>> Virial quotient -0.99998596
>> !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000
>> -0.55465432
>> Dipole moment /Debye 0.00000000 0.00000000
>> -1.40969832
>>
>> Orbital energies:
>>
>> 1.1 2.1 3.1 4.1
>> 5.1 6.1 7.1
>> -104.843011 -10.568600 -8.036591 -1.114522 -0.621678
>> 0.150193 0.494246
>>
>> 1.2 2.2 3.2 4.2
>> -8.032814 -0.471580 0.750907 0.879037
>>
>> 1.3 2.3 3.3 4.3
>> -8.032814 -0.471580 0.750907 0.879037
>>
>> 1.4
>> 0.981016
>>
>>
>> **********************************************************************************************************************************
>> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
>> 1 19 2.13 500 610 700
>> 900 950 970 1000 129 960
>> 1100 VAR BASINP
>> GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
>> 1400 1410 1200
>> 1210 1080 1600 1650 1300
>> 1700 T V
>> H0 H01 AOSYM SMH MOLCAS ERIS OPER
>> 2 5 1.14 500 610 700
>> 1000 2100 VAR
>> BASINP GEOM BASIS RHF
>> PROGRAMS * TOTAL HF INT FILE
>> CPU TIMES * 0.42 0.01 0.09 0.00
>> REAL TIME * 0.58 SEC
>> DISK USED * 7.90 MB
>> **********************************************************************************************************************************
>>
>>
>> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-
>> J. Werner
>>
>>
>> *** Long output written to logfile /fire/heaven/merrit/MOLPOOL/BeOBe/
>> BeOBe-iso.log ***
>>
>>
>> Geometry optimization using default procedure for command HF-SCF
>>
>> Geometry written to block 1 of record 700
>>
>> Making model hessian for Z-matrix coordinates
>>
>> Quadratic Steepest Descent - Minimum Search
>>
>> Optimization point 1
>>
>> Variable Last Current
>> Next Gradient Hessian
>>
>> E(HF-SCF000) / Hartree 0.00000000 -460.08941459 0.00000000
>> R1 / ANGSTROM 0.00000000 1.27000000
>> 1.27471876 -0.00976772 2.06997840
>> Convergence: 0.00000000 (line search)
>> 0.00891716 0.00516886 (total)
>>
>> Optimization point 2
>>
>> Variable Last Current
>> Next Gradient Hessian
>>
>> E(HF-SCF000) / Hartree -460.08941459 -460.08944561 0.00000000
>> R1 / ANGSTROM 1.27000000 1.27471876
>> 1.27724501 -0.00340590 1.34820007
>> Convergence: 0.00000000 (line search)
>> 0.00477393 0.00180232 (total)
>>
>> Optimization point 3
>>
>> Variable Last Current
>> Next Gradient Hessian
>>
>> E(HF-SCF000) / Hartree -460.08944561 -460.08944998 0.00000000
>> R1 / ANGSTROM 1.27471876 1.27724501
>> 1.27729469 -0.00006569 1.32219818
>> Convergence: 0.00000000 (line search)
>> 0.00009388 0.00003476 (total)
>>
>> END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 7.3 SEC
>>
>> ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX
>> GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS
>> 1 -460.08941459 -460.08944561 -0.00003102 0.00516886
>> 0.00516886 0.00516886 0.00891716 0.00891716 0.00891716
>> 2 -460.08944561 -460.08944998 -0.00000438 0.00180232
>> 0.00180232 0.00180232 0.00477393 0.00477393 0.00477393
>> 3 -460.08944998 -460.08944998 0.00000000 0.00003476
>> 0.00003476 0.00003476 0.00009388 0.00009388 0.00009388
>>
>> Geometry written to block 1 of record 700
>>
>>
>> **********************************************************************************************************************************
>> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
>> 1 19 2.13 500 610 700
>> 900 950 970 1000 129 960
>> 1100 VAR BASINP
>> GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
>> 1400 1410 1200
>> 1210 1080 1600 1650 1300
>> 1700 T V
>> H0 H01 AOSYM SMH MOLCAS ERIS OPER
>> 2 5 1.14 500 610 700
>> 1000 2100 VAR
>> BASINP GEOM BASIS RHF
>> PROGRAMS * TOTAL OPTG HF INT FILE
>> CPU TIMES * 7.69 7.26 0.01 0.09 0.00
>> REAL TIME * 9.44 SEC
>> DISK USED * 7.93 MB
>> **********************************************************************************************************************************
>>
>>
>> PROGRAM * HESSIAN
>>
>> Computing numerical hessian using default procedure for command HF-
>> SCF
>>
>> Symmetry elements for unique displacements: X Y
>> Using no symmetry in wavefunction calculations
>>
>> Running default procedure: HF-SCF000
>>
>>
>> Numerically approximating hessian using central gradient differences
>>
>> Task list generated. Total number of displacements: 8
>>
>> 5 tasks completed, CPU= 12.54 sec, Elapsed= 13.78 sec
>>
>> Numerical HF-SCF000 hessian completed. CPU-time: 20.08 sec,
>> Elapsed: 21.46 sec
>>
>> HF-SCF hessian saved to record 5300.2
>>
>> FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR HF-SCF
>>
>>
>> Permanent Dipole Moment [debye]
>> 1- 3 0.000000 0.000000 -1.417564
>>
>> Dipole Moment Norm 1.4175641 [debye]
>>
>> Dipole Moment Derivatives [debye/ang]
>> 1 2 3
>> 4 5 6
>> 1 1.1098250 0.0000000 0.0000000 -1.1098210
>> 0.0000000 0.0000000
>> 2 0.0000000 1.1098250 0.0000000 0.0000000
>> -1.1098210 0.0000000
>> 3 0.0000000 0.0000000 1.0777493 0.0000000
>> 0.0000000 -1.0777532
>>
>> Projecting out rotations and translations
>>
>> Low Vibration Wavenumber
>> Nr [1/cm]
>> 1 0.00
>> 2 0.00
>> 3 0.00
>> 4 0.00
>> 5 0.00
>>
>> Vibration Wavenumber
>> Nr [1/cm]
>> 1 2258.72
>>
>> FREQUENCIES * CALCULATION OF NORMAL MODES FOR HF-SCF
>>
>>
>> Atomic Coordinates
>>
>> Nr Atom Charge X Y Z
>>
>> 1 H 1.00 0.000000000 0.000000000 -2.282284369
>> 2 CL 17.00 0.000000000 0.000000000 0.131452784
>>
>> Frequencies dumped to record 5400.2
>>
>> Gradient norm at reference geometry: 0.65687D-04
>>
>> Normal Modes
>>
>> 1 A1
>> Wavenumbers [cm-1] 2258.72
>> Intensities [km/mol] 25.78
>> Intensities [relative] 100.00
>> HX1 0.00000
>> HY1 0.00000
>> HZ1 0.68517
>> CLX2 0.00000
>> CLY2 0.00000
>> CLZ2 -0.03946
>>
>>
>> Normal Modes of low/zero frequencies
>>
>> 1 2 3
>> 4 5
>> Wavenumbers [cm-1] 0.00 0.00 0.00
>> 0.00 0.00
>> Intensities [km/mol] 0.00 0.00 0.00
>> 0.00 0.00
>> Intensities [relative] 0.00 0.00 0.00
>> 0.00 0.00
>> HX1 0.00000 0.00000 -0.07488
>> 0.70064 0.00000
>> HY1 0.67032 0.00000 0.00000
>> 0.00000 0.21718
>> HZ1 -0.05068 0.00000 0.00000
>> 0.00000 0.15643
>> CLX2 0.00000 -0.00015 0.16815
>> 0.01797 0.00000
>> CLY2 0.00000 0.16911 0.00014
>> 0.00002 0.00000
>> CLZ2 -0.05068 0.00000 0.00000
>> 0.00000 0.15643
>>
>>
>> Zero point energy: 0.00514573 [H] 1129.36 [1/CM] 13.51
>> [KJ/MOL]
>> Frequency information read from record 5400.2
>>
>> Recomputing wavefunction at initial geometry
>>
>>
>> **********************************************************************************************************************************
>> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
>> 1 19 2.13 500 610 700
>> 900 950 970 1000 129 960
>> 1100 VAR BASINP
>> GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
>> 1400 1410 1200
>> 1210 1080 1600 1650 1300
>> 1700 T V
>> H0 H01 AOSYM SMH MOLCAS ERIS OPER
>> 2 8 1.15 500 610 700
>> 1000 2100 5300 5400
>> 5450 VAR BASINP
>> GEOM BASIS RHF HESS FREQ NMOD
>> PROGRAMS * TOTAL FREQ OPTG HF
>> INT FILE
>> CPU TIMES * 27.64 19.93 7.26 0.01
>> 0.09 0.00
>> REAL TIME * 31.13 SEC
>> DISK USED * 9.16 MB
>> **********************************************************************************************************************************
>>
>> SETTING MASS FOR H (Z= 1) TO 1.008
>> SETTING MASS FOR CL (Z= 17) TO 34.969
>>
>>
>> PROGRAM * HESSIAN
>>
>> HF-SCF hessian read from record 5300.2
>>
>> FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR HF-SCF
>>
>>
>> Permanent Dipole Moment [debye]
>> 1- 3 0.000000 0.000000 -1.417564
>>
>> Dipole Moment Norm 1.4175641 [debye]
>>
>> Dipole Moment Derivatives [debye/ang]
>> 1 2 3
>> 4 5 6
>> 1 1.1098250 0.0000000 0.0000000 -1.1098210
>> 0.0000000 0.0000000
>> 2 0.0000000 1.1098250 0.0000000 0.0000000
>> -1.1098210 0.0000000
>> 3 0.0000000 0.0000000 1.0777493 0.0000000
>> 0.0000000 -1.0777532
>>
>> Projecting out rotations and translations
>>
>> Low Vibration Wavenumber
>> Nr [1/cm]
>> 1 0.00
>> 2 0.00
>> 3 0.00
>> 4 0.00
>> 5 0.00
>>
>> Vibration Wavenumber
>> Nr [1/cm]
>> 1 2258.72
>>
>> FREQUENCIES * CALCULATION OF NORMAL MODES FOR HF-SCF
>>
>>
>> Atomic Coordinates
>>
>> Nr Atom Charge X Y Z
>>
>> 1 H 1.00 0.000000000 0.000000000 -2.282284369
>> 2 CL 17.00 0.000000000 0.000000000 0.131452784
>>
>> Frequencies dumped to record 5401.2
>>
>> Gradient norm at reference geometry: 0.65687D-04
>>
>> Normal Modes
>>
>> 1 A1
>> Wavenumbers [cm-1] 2258.72
>> Intensities [km/mol] 25.78
>> Intensities [relative] 100.00
>> HX1A 0.00000
>> HY1A 0.00000
>> HZ1A 0.68517
>> CLX2A 0.00000
>> CLY2A 0.00000
>> CLZ2A -0.03946
>>
>>
>> Normal Modes of low/zero frequencies
>>
>> 1 2 3
>> 4 5
>> Wavenumbers [cm-1] 0.00 0.00 0.00
>> 0.00 0.00
>> Intensities [km/mol] 0.00 0.00 0.00
>> 0.00 0.00
>> Intensities [relative] 0.00 0.00 0.00
>> 0.00 0.00
>> HX1A 0.00000 0.00000 -0.07488
>> 0.70064 0.00000
>> HY1A 0.67032 0.00000 0.00000
>> 0.00000 0.21718
>> HZ1A -0.05068 0.00000 0.00000
>> 0.00000 0.15643
>> CLX2A 0.00000 -0.00015 0.16815
>> 0.01797 0.00000
>> CLY2A 0.00000 0.16911 0.00014
>> 0.00002 0.00000
>> CLZ2A -0.05068 0.00000 0.00000
>> 0.00000 0.15643
>>
>>
>> Zero point energy: 0.00514573 [H] 1129.36 [1/CM] 13.51
>> [KJ/MOL]
>> Frequency information read from record 5401.2
>>
>>
>> **********************************************************************************************************************************
>> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
>> 1 20 2.14 500 610 700
>> 900 950 970 1000 129 960
>> 1100 VAR BASINP
>> GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
>> 1400 1410 1200
>> 1210 1080 1600 1650 1300 1700
>> 701 T V
>> H0 H01 AOSYM SMH MOLCAS ERIS OPER GEOM
>> 2 11 1.35 500 610 700
>> 1000 2100 5300 5400 5450 701
>> 5401 VAR BASINP
>> GEOM BASIS RHF HESS FREQ NMOD GEOM
>> FREQ
>> 5451 NMOD
>> PROGRAMS * TOTAL FREQ FREQ OPTG
>> HF INT FILE
>> CPU TIMES * 27.67 0.01 19.93 7.26
>> 0.01 0.09 0.00
>> REAL TIME * 31.18 SEC
>> DISK USED * 9.16 MB
>> **********************************************************************************************************************************
>>
>> OPTG(HF) HF-SCF -460.08944998 -460.08941459
>> **********************************************************************************************************************************
>>
>> --
>> Jeremy Merritt, PhD
>> Department of Chemistry
>> CB 212 Atwood Hall
>> Emory University
>> Atlanta, Ga 30322
>> Voice: 404-727-0029
>> Fax: 404-727-6586
>> Email: jeremy.merritt at emory.edu
>>
>
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