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Contents
1 About UNIMOVIB 2
1.1 Features........................................ 2
1.2 Symmetry....................................... 2
2 Compiling and Running 4
2.1 Compilingtheprogram................................ 4
2.2 Runningtheprogram ................................. 4
3 Input description 5
3.1 $Contrl group .................................... 5
3.2 $QCData group .................................... 7
3.3 $IsoMas group .................................... 9
3.4 $ExpFrq group .................................... 10
3.5 $Thermo group .................................... 10
3.6 Atomic thermochemistry calculation . . . . . . . . . . . . . . . . . . . . . . . . . 11
4 Examples 13
4.1 Atomic thermochemistry calculation . . . . . . . . . . . . . . . . . . . . . . . . . 13
4.2 Frequency calculation by GAUSSIAN ......................... 13
4.3 Frequency calculation by MOLPRO .......................... 13
4.4 Calculate “experimental” frequencies of HDO . . . . . . . . . . . . . . . . . . . . 13
5 Known problems 15
A Appendix 16
A.1 Format of the UniMoVib data file . . . . . . . . . . . . . . . . . . . . . . . . . . 16
A.2 For developers: interface to other QC programs . . . . . . . . . . . . . . . . . . . 17
Index 18
1
1 About UNIMOVIB
UNIMOVIB is a UNIfied interface for MOlecular VIBrational harmonic frequency calculations. It
was initially written in Fortran 77 during 2014 and 2015 when I was in Dallas, US and in Tian-
jin, China, and worked as a front-end interface for the LOCALMODES program developed in the
CATCO group in SMU, but its ancient predecessor has been started since 2009 when I was in UT
Austin. After being rewritten in Fortran 90 in the spring of 2017, UNIMOVIB has been released as
a stand-alone program.
1.1 Features
•Calculate harmonic vibrational frequencies and (optional) I.R. intensities from Hessian, co-
ordinates, and other related data generated by quantum chemistry programs or by the user
manually.
Nearly 30 quantum chemistry programs have been supported (see Section 3.1), although
some of them can do these calculations much better.
•Analyze point group of geometry and irreducible representations (irreps.) of normal modes
in full symmetry (for irreps.: closed-shell molecule only).
Symmetry analysis is based on the symmetry subroutines from MOPAC 7.1, which is fully in
the public domain (at openmopac.net and sourceforge.net).
•Thermochemistry calculation uses the point group in full symmetry, and the results are
printed in Gaussian-style (for detailed explanations, see Foresman and Frisch, Exploring
Chemistry With Electronic Structure Methods, Ed.2, Gaussian Inc., Pittsburgh, PA, 1996,
pp.66).
•Save a MOLDEN file for animation of normal modes.
•Set up isotopic masses, temperature, pressure, scale factor and/or experimental frequencies,
and so on.
•Can be used as a third party module for frequency and thermochemistry calculations in a
quantum chemistry program, especially when non-Abelian group is not supported therein.
1.2 Symmetry
The point group symmetries supported are listed in Table 1.
Table 1: Available Point Groups.
Cnn = 1. . . 8
Cs,Cnv n = 2. . . 8
Ci,Cnh n = 2. . . 8
Dnn = 2. . . 8
Dnd n = 2. . . 7
Dnh n = 2. . . 8
Snn=4,6,8
Others R3,T,Td,Th,O,Oh,I,Ih,C∞v,D∞h
2
Two point groups will be printed by the program, i.e. the molecular point group of “Electronic
Wavefunctions” and the molecular point group of “ Nuclear & Total Wavefunctions”. The
former does not depend on isotopic masses whereas the latter does. The latter point group sym-
metry should be used to analyze vibrations and do thermochemistry calculations. However, some
quantum chemistry programs use the former symmetry by mistake, and therefore the irreps. cannot
be correctly analyzed and the Gibbs free energy may be wrong. A extreme case is the fullerence
12C5913C, which has Ihsymmetry for electronic wavefunctions, but C1for nuclear wavefunctions
and total wavefunctions. If Ihis used in thermochemistry calculations, the error in the Gibbs free
energy will be as large as 2.5 kcal/mol!
3
2 Compiling and Running
2.1 Compiling the program
$ cd $UniMoVib/src
$ make
A Fortran90 compiler is required, which is defined in Makefile.
2.2 Running the program
Double-click the binary program unimovib.exe, and type in the name of input file (MS-Windows
only),
or
in the terminal, type in
$ ./unimovib.exe
and then type in the name of input file (if no input file name provided, the default name job.inp
will be assumed),
or
in the terminal, type in
$ ./unimovib.exe -b < input > output
In the last way, one can prepare a batch script to perform a series of calculations.
4
3 Input description
The input options are grouped by namelists, which are ended by $END. These groups may be given
in any order as desired. Before each $symbol there should be at least one space.
The input file is case-insensitive except the data file names specified in the $QCData group (section
3.2).
3.1 $Contrl group
This group specifies the type of calculation. Keywords:
QCProg="XXXX":XXXX is the name of quantum chemistry program that is used to calculate the
molecular Hessian matrix and vibrational frequencies. The following programs are supported:
•Gaussian (default).
•GAMESS (GAMESS-US and GAMESSUS are synonyms).
•Firefly (PCGamess and PC-Gamess are synonyms).
•GAMESS-UK (GAMESSUK is synonym).
•ORCA.
•Molpro.
•QChem (Q-Chem is synonym).
•NWChem.
•CFour.
•Turbomole.
•deMon2k (deMon is synonym).
•PQS.
•OpenMOPAC (MOPAC is synonym). MOPAC 6 and MOPAC 7 are also supported, but the closely
related FUJITSU MOPAC 200x (now MO-G in SCIGRESS) has not been tested.
•AMSOL (AMPAC is synonym). AMPAC 2.x is also supported, but the higher versions of AMPAC
have not been tested.
•Dalton.
•FHI-AIMS (FHIAIMS and AIMS are synonyms).
•CP2k. The QUICKSTEP module.
•Hyperchem.
5
•Jaguar. A quantum chemistry module in SCHRÖDINGER SUITE.
•ADF. Only the molecular ADF module was tested.
•MOLDEN, which was generated by a frequency calculation and there should be at least three
sections: [FREQ],[FR-COORD], and [FR-NORM-COORD] in it. Through the MOLDEN file,
ACES-II, COLUMBUS, DALTON (analytic frequency calculation), MOLCAS, and so on may
be supported by the program.
•Crystal. Molecular harmonic frequency is supported and CRYSTAL 14 has been tested.
•Spartan.
•PSI. Only PSI 4 has been tested.
•DMOL3 (DMOL is synonym). Molecular harmonic frequency is supported.
•ACES. Both ACES-II and ACES-III have been tested.
•UniMoVib (ALM is synonym). A plain text file generated by the UNIMOVIB program. See
Appendix A.1.
In addition, QCProg="AtomCalc" will do an atomic thermochemistry calculation (see sec-
tion 3.6).
Isotop: Sets up isotopic masses.
= 0: (default) all the atomic masses will be read from the data file of frequency calculation;
if there was none, then the masses are taken from the library (the most abundant isotopic
masses will be used except for several quantum chemistry programs).
= 1: all the atomic masses will be read from library or the data file of frequency calculation
(same as 0), and then the masses of a list of isotopes will be replaced by the values provided
after the $IsoMas group (section 3.3).
= 2: all the atomic masses are provided after the $IsoMas group (section 3.3).
IFExp: (.True./.False.) Correct the Hessian matrix using experimental vibrational frequencies
which are provided after the $ExpFrq group (section 3.4). Default: .False.
IFSAVE: (.True./.False.) Save the atomic masses (affected by Isotop), Cartesian coordinates,
Hessian matrix (affected by IFExp), and the APT matrix into a plain text data file *.umv. This key-
word doesn’t work with QCProg="AtomCalc" or "UniMoVib". Default: .False. See Appendix
A.1 for the format.
6
IFMOLDEN: (.True./.False.) Save a MOLDEN file except when QCProg="AtomCalc" or "MOLDEN",
which may be opened by the MOLDEN or GABEDIT program to view geometry and normal vibra-
tion modes. Default: .False.
IFLOCAL: (.True./.False.) Save a data file for the local mode analysis by LOCALMODES (URL:
https://github.com/zorkzou/OpenLocalModes). It doesn’t work with QCProg="AtomCalc". De-
fault: .False.
3.1.1 Expert keywords
Usually it is not necessary to set up the following keywords in $Contrl.
QCProg="XYZ": For debugging only.
IFConc: (.True./.False.) Concise output of frequencies or not. Default: .False.
ISyTol = MN: the symmetry tolerance is defined by M∗10N−3where M is always positive and the
sign of ISyTol will pass to N. So ISyTol = 21 means 0.02 whereas -21 means 0.0002. Default:
10, i.e. the tolerance is 0.001.
IFRdNM: (.True./.False.) The normal modes are read directly from the data files specified in
the $QCData group, which may significantly save memory and speed up the calculations since
the diagonalization is not performed any more. This keyword doesn’t work with Isotop and
IFExp=.True.. Only QCProg="Gaussian" is supported at present. Default: .False.
IFApprx: (.True./.False.) The force constants (mDyn/Å for stretchings and mDyn·Å/Rad2for
angles) and Wilson’s B-matrix of internal coordinates will be read from an external data file (spec-
ified in the $QCData group), and then an approximate Hessian matrix will be constructed to cal-
culate vibrational normal frequencies. This keyword doesn’t work with IFRdNM=.True.. Default:
.False.
3.2 $QCData group
This group specifies data file(s) enclosed by quotes, where the data (atomic masses, coordinates,
APT, and Hessian) are obtained. In general, only one data file is required, which is defined by the
option FCHK. However for some programs, multiple data files should be defined separately by the
keywords HESS,DDIP, and/or GEOM.
If IFApprx=.True., the data file to construct an approximate Hessian matrix is specified by the
keyword BMAT.
7
•GAUSSIAN: *.fchk. By default, the atomic masses are not included in the fchk file, so
the most abundant isotopic masses are assumed, but for GAUSSIAN 09 (and maybe higher
versions in the future), one can also use FREQ(SaveNormalModes) instead to save atomic
masses automatically. Polarizability derivatives can also be saved by FREQ(Raman) for the
calculations of Raman intensity.
•GAMESS: *.dat (by FCHK) + *.out (by GEOM).
•FIREFLY: data file (by FCHK; default name: PUNCH) + *.out (by GEOM).
•GAMESS-UK: *.out file. Use RUNTYPE INFRARED in the frequency calculation to print APT
if you are interested in the IR intensities.
•ORCA: *.hess.
•MOLPRO: *.out file. Use the following commands to print Hessian and APT:
{frequencies,print=1;print,hessian}
•Q-CHEM: *.fchk. In your Q-CHEM frequency calculation, use GUI=2 to generate the *.fchk
file. The atomic masses are not included in the fchk file, so the most abundant isotopic
masses are assumed.
•NWCHEM: *.out file (by FCHK) + *.fd_ddipole (by DDIP) + *.hess (by HESS), where DDIP is
optional and can be neglected if you are not interested in the IR intensities.
•CFOUR
For analytical frequency (VIB=ANALYTIC): *.out file (by FCHK) + GRD (by GEOM).
For both numerical frequency and analytical frequency: Use the MOLDEN file. However,
no IR intensities. See also MOLDEN below.
•TURBOMOLE: *.out file of aoforce (by FCHK; default: aoforce.out) + dipgrad (by DDIP),
where DDIP is optional and can be neglected if you are not interested in the IR intensities.
•DEMON2K: *.out file (by FCHK; default: deMon.out). DEMON2Kcan print Hessian by
PRINT DE2.
•PQS: *.coord file (by FCHK) + *.deriv (by DDIP)+ *.hess (by HESS), where DDIP is optional
and can be neglected if you are not interested in the IR intensities.
•OPENMOPAC: *.out file (by FCHK). Use FORCE DFORCE or FORCE=DFORCE to print Hessian.
The averaged isotopic masses are used, which may be not consistent with some very old
versions of MOPAC.
•AMSOL: *.out file (by FCHK). Use FORCE DFORCE to print Hessian. The averaged isotopic
masses are used, which may be not consistent with some very old versions of AMSOL/AM-
PAC.
•DALTON: *.out file (by FCHK). Since DALTON doesn’t print nuclear charges and element
symbols, the standard element symbols have to be specified in the input file of DALTON’s
frequency calculation (ie., Mg is okay, but Mg01 and Mgxx don’t work).
8
•FHI-AIMS: masses.*.dat file (by FCHK) + grad_dipole.*.dat (by DDIP) + hessian.*.dat (by
HESS), where DDIP is optional and can be neglected if you are not interested in the IR inten-
sities.
•CP2K: the output file of frequency calculation (by FCHK) using the QUICKSTEP module.
•HYPERCHEM: the log file of frequency calculation (by FCHK). HYPERCHEM doesn’t gen-
erate the log file by default. Before doing a frequency calculation, go to the File menu and
select Save log with print level = 9 to save a log file.
•JAGUAR: the output file of frequency calculation (by FCHK).
•ADF: the formatted TAPE21 or TAPE13 data file (by FCHK). There are some problems in the
case of numerical frequency calculation of ADF. See the Known problems section (5).
•MOLDEN: a data file (by FCHK), which contains [FREQ],[FR-COORD], and [FR-NORM-COORD]
sections. See the Known problems section (5).
•CRYSTAL: the output file from molecular harmonic frequency calculation (by FCHK).
•SPARTAN: the *.smol archive file (by FCHK). The most abundant isotopic masses are as-
sumed.
•PSI: the output file (by FCHK). In your PSI 4 frequency calculation, use set print 3 to print
Hessian matrix.
•DMOL3: the output file (by FCHK).
•ACES: the output file (by FCHK). But using the MOLDEN file can achieve higher accuracy.
See the Known problems section (5).
•UNIMOVIB: an ASCII data file (by FCHK), which was generated by UNIMOVIB with the
option IFSAVE=.TRUE., or created manually (see Appendix A.1).
•XYZ: a standard XYZ data file (by FCHK). For debugging only.
See the examples in $UniMoVib/test.
3.3 $IsoMas group
This group is required when Isotop = 1 or 2. There is no option in this group. After this group,
the isotopic masses are provided.
If Isotop = 1, one atom per line, including the atom index and its mass. The program will read
isotopic masses until a blank line or the end is encountered. For example,
$IsoMas $End
2 15.99491
4 2.01410
9
It means that the masses of the second and the forth atoms are 15.99491 and 2.01410, respectively.
If Isotop = 2, all the N atomic masses are defined in free format. For example,
$IsoMas $End
12.0 1.0 1.0
1.0
1.0
5 atomic masses are defined for CH4in the above example.
3.4 $ExpFrq group
This group is required when IFExp=.True. There is only one option MODE in this group. After this
group, the experimental vibrational frequencies are provided.
If MODE = 0 (default), all the NVib vibrational frequency values, which MUST have been correctly
ordered according to the calculated frequencies, are defined in free format. For example,
$ExpFrq $End
835.0248 835.3904 926.0930 926.2148
2160.9759
If MODE = 1, a list of theoretical frequencies will be replaced by the provided experimental ones.
One frequency per line, including the frequency index and its experimental value. The program
will read experimental frequencies until a blank line or the end is encountered. For example,
$ExpFrq MODE=1 $End
3 926.0930
5 2160.9759
3.5 $Thermo group
This group controls the thermochemistry calculation. Keywords:
Eel: total energy taken from quantum chemistry calculation (in Hartree). Default: 0.
NDeg: degeneracy of the (spin-orbit) electronic state, which affects the entropy and Gibbs free
energy. Default: 1.
Temp: temperature (in K). Default: 298.15. If Temp < 0, a series of additional temperatures will
also be provided after this group.
Press: pressure (in atm). Default: 1.0. If Press < 0, a series of additional pressures will also be
provided after this group.
10
Scale: frequency scale factor. Default: 1.0. Experimental frequencies defined in the $ExpFrq
group will not be scaled.
PG: specify the name of point group to calculate rotational entropy. It may affect the entropy and
Gibbs free energy, so the correct point group name must be provided.
= 0: (default) 2.
= 1: use the isotope independent point group. If isotope leads to lower symmetry, this option
may reproduce the results of other quantum chemistry programs, but unfortunately this is not
correct.
= 2: use the isotope dependent point group.
= "XXXX": specify the name of point group, which is useful for the high symmetry not sup-
ported by the program, for example, "D10h". Don’t forget the quotes.
Gibbs free energy may be affected by all of the above keywords except Eel.
If Temp < 0 or Press < 0, a list of additional temperatures or pressures will be provided. One value
per line. The program will read the values until a blank line or the end is encountered. For example,
$Thermo Temp=-1 $End
100
200
400
In addition to the default temperature 298.15 K, thermochemistry calculations will also be per-
formed at 100, 200, and 400 K in the above example. If both Temp < 0 and Press < 0, two values
per line should be provided (a temperature, then a pressure). For example,
$Thermo Temp=-1 Press=-1 $End
100 0.5
200 -1
-1 2.0
Negative values in the additional data mean the default temperature (298.15 K) or pressure (1.0
atm).
3.6 Atomic thermochemistry calculation
Atomic thermochemistry data can also be calculated using the UNIMOVIB program, which are
useful to study some atom related chemical reactions, for example, CH3+H2→CH4+H. The
atomic thermochemistry calculation does not require any data and files from quantum chemistry
calculations except the optional total energy. Three groups of keywords may be provided:
$Contrl group (section 3.1): qcprog="atomcalc" should be specified.
11
4 Examples
4.1 Atomic thermochemistry calculation
example
1Atomic thermochemistry calculation (Ne atom)
2The total energy was calculated at the HF/STO-3G level
3
4$contrl
5qcprog="atomcalc"
6$end
7
8$Thermo
9Eel=-127.8038245 Temp=500 Press=10
10 $end
11
12 $IsoMas $End
13 19.99244
4.2 Frequency calculation by GAUSSIAN
example
1a test job
2
3$contrl
4qcprog="gaussian"
5$end
6
7$qcdata
8fchk="xef6.fchk"
9$end
4.3 Frequency calculation by MOLPRO
MOLPRO cannot handle non-Abelian point group symmetries, like Tdin CH4. Using UNIMOVIB,
you can get irreps. of normal vibrational modes in full symmetry.
example
1a test job
2
3$contrl
4qcprog="molpro"
5$end
6
7$qcdata
8fchk="ch4.out"
9$end
4.4 Calculate “experimental” frequencies of HDO
One can estimate frequencies of HDO from experimental frequencies of H2O.
13
example
1Step 1.
2Save data file using experimental frequencies of H2O.
3The normal modes should be calculated at high level of theory.
4
5$contrl
6qcprog="cfour"
7ifsave=.true.
8ifexp=.true.
9$end
10
11 $qcdata
12 fchk="h2o.out"
13 geom="GRD"
14 $end
15
16 $expfrq mode=1 $end
17 1 1595
18 2 3657
19 3 3756 B2
example
1Step 2.
2Calculate "experimental" frequencies of HDO using the experimental frequencies of H2O.
3CCSD(T)/cc-pVTZ frequencies: 1463 2828 3895 cm-1
4"experimental" frequencies: 1398 2692 3708 cm-1
5real experimental frequencies: 1402 2727 3707 cm-1
6
7$contrl
8qcprog="unimovib"
9isotop=1
10 $end
11
12 $qcdata
13 fchk="step1.umv"
14 $end
15
16 $IsoMas $End
17 2 2.01410
14
5 Known problems
•Open-shell molecule.
Because of (pseudo-)Jahn-Teller effects, maybe the irreps. cannot be recognized by the
program.
•ADF
For a numerical frequency calculation (for example, by two-component ZORA): if symmetry
is used by ADF, and if there are symmetry-equivalent atoms, the IR intensities cannot be
calculated correctly since some elements in the APT matrix are missing. The correct values
can be obtained from ADF output if you are interested in the IR intensities.
•MOLDEN
1. If there are imaginary frequencies, some program may print positive frequency values
by mistake (for example, CFOUR), then the results will be wrong. So you have to
check the imaginary frequencies in the MOLDEN file, and correct them manually if the
negative sign is missing.
2. Since there is no isotopic mass information in the MOLDEN file, the most abundant iso-
topic masses are assumed. If this is not true, however, the results will be totally wrong.
So you have to use the most abundant isotopic masses in your frequency calculation to
generate a MOLDEN file.
•ACES
Since there is no isotopic mass information in ACES output, the most abundant isotopic
masses are assumed. If this is not true, however, the results will be totally wrong. So you
have to use the most abundant isotopic masses in your frequency calculation (this is default
in ACES) to generate a ACES output file.
15
A Appendix
A.1 Format of the UniMoVib data file
The UniMoVib data file is an ASCII one in free format.
Format(Ver.1.0.1 2017.10.15)
(One title line)
NATM
(An positive integer)
AMASS
(NATM number of atomic masses)
ZA
(NATM number of nuclear charge numbers)
XYZ
(3*NATM elements of Cartesian coordinates in a.u.;
Use XYZANG instead if in Angstrom)
FFX
(3NATM*3NATM elements of Hessian matrix;
Use FFXLT instead for L.T. matrix)
APT
(3*3NATM elements of APT data;
Use NOAPT instead if no APT data provided)
DPR
(6*3NATM elements of polarizability derivatives;
Use DPRSQ instead if in the form of 9*3NATM;
Use NODPR instead if no DPR data provided)
At present DPR data and Raman intensities are supported only for the .fchk file generated by
Gaussian.
16
A.2 For developers: interface to other QC programs
To support other QC programs which can do harmonic frequency calculation, two interface sub-
routines should be provided in interface.f90 .
1. Read or count the number of atoms (NAtm). Dummy atoms are not included. This subroutine
is called in subroutine RdNAtm1 . Example:
1! -- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -
2! Read NAtm from XXXX outpu t
3! -- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -
4su brout ine R dNA tmX XXX (ifchk ,NAtm ,tag ,ctmp)
5im pli ci t re al (kind =8) ( a-h,o-z)
6character*100 :: ctmp
7character*100 :: tag
8(...)
9return
10 end
2. Read in Cartesian coordinates in a.u. (XYZ), atomic nuclear charge number (ZA), atomic
or isotopic masses in a.u. (AMass; optional), Cartesian force constant matrix in a.u. (FFx;
a mass-unweighted square matrix), and dipole moment gradient (i.e. atomic polar tensor;
APT) in a.u. (APT; optional). This subroutine is called in subroutine RdData1 . Example:
1! -- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -
2! Read data from XXXX outpu t
3! -- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -- ------ -- --- ---- -- -- ---- -- -
4su brout ine RdXXXX(ifchk ,tag ,ctmp ,NAtm ,AMass ,ZA ,XYZ ,FFx ,APT )
5im pli ci t re al (kind =8) ( a-h,o-z)
6real (kin d =8) :: AMa ss (N Atm ) , ZA (NAt m ), XYZ (3 , NAtm) , FFx (3* NAtm ,3* NAtm) , APT (3 ,3* NAtm)
7character*100 :: ctmp
8character*100 :: tag
9(...)
10 return
11 end
3. In addition, add the program name as a new option of QCProg in subroutine RdContrl in
rw.f90 .
4. At last, do not forget to update this manual.
17
Index
Example, 13
Atomic thermochemistry, 13
Gaussian, 13
Molpro, 13
“Experimental” frequencies of HDO, 13
Experimental frequency correction, 6, 10, 11
Features, 2
Installation, 4
Interface, 17
Isotopic mass, 6, 9
Known problems, 15
Quantum chemistry program, 5, 7, 15
ACES, 6, 9, 15
ADF, 6, 9, 15
AMPAC, 5, 8
AMSOL, 5, 8
CFour, 5, 8
COLUMBUS, 6
CP2k, 5, 9
Crystal, 6, 9
Dalton, 5, 6, 8
deMon2k, 5, 8
DMOL3, 6, 9
FHI-AIMS, 5, 8
Firefly, 5, 8
Gabedit, 6
GAMESS, 5, 8
GAMESS-UK, 5, 8
Gaussian, 5, 7, 13
Hyperchem, 5, 9
Jaguar, 5, 9
LocalModes, 7
MOLCAS, 6
MOLDEN, 6, 8, 9, 15
Molpro, 5, 8, 13
MOPAC, 2, 5, 8
NWChem, 5, 8
ORCA, 5, 8
PQS, 5, 8
PSI, 6, 9
Q-Chem, 5, 8
Spartan, 6, 9
Turbomole, 5, 8
Raman intensities, 16
Running, 4
Symmetry, 2, 7, 11, 15
Thermochemistry, 10
Atomic thermochemistry, 11, 13
UniMoVib format, 6, 9, 13, 16
XYZ format, 6, 9
$Contrl group, 5
IFApprx, 7
IFConc,7
IFExp, 6
IFLOCAL, 7
IFMOLDEN, 6
IFRdNM, 7
IFSAVE, 6
ISyTol, 7
Isotop, 6, 11
QCProg, 5, 7, 11, 17
Expert keywords, 7
$ExpFrq group, 6, 10, 11
MODE, 10
$IsoMas group, 6, 9, 11
$QCData group, 7
AHESS, 7
DDIP, 7
FCHK, 7
GEOM, 7
HESS, 7
$Thermo group, 10
Eel, 10, 12
NDeg, 10, 12
PG, 11
Press, 10, 12
Scale, 11
Temp, 10, 12
18
