4.1 Syntax Rules of automr
Syntax rules of the input file of automr
is almost identical to those of Gaussian software. Therefore, it takes little time to become familiar with the usage of automr
. A simple input (.gjf) example is shown below
%mem=4GB
%nprocshared=2
#p CASSCF/cc-pVDZ
mokit{}
0 1
O -0.23497692 0.90193619 -0.068688
H 1.26502308 0.90193619 -0.068688
H -0.73568721 2.31589843 -0.068688
This is a water molecule with two O-H bonds stretched. CAS(4,4) active space will be automatically determined during computations. One can also provide a .fch(k) file if he/she already performed a UHF job. An example is shown below
%mem=4GB
%nprocshared=4
#p CASSCF/cc-pVTZ
mokit{ist=1,readuhf='N2_cc-pVTZ_4.0_uhf.fchk'}
For the memory and parallel settings, please read Section 4.2. For the theoretical method and basis set, please read Section 4.3. Here we focus on the keywords in mokit{}
(also known as "automr
keywords", see Section 4.4 for details).
-
All
automr
keywords must be written in the curly bracket ofmokit{}
in the Title Card line of a .gjf file. -
Using upper or lower case of keywords in
automr
makes no difference. For example, the following two lines have identical meanings:MOKIT{readuhf='a.fchk',ist=1,LocalM=Boys}
mokit{readuhf='a.fchk',ist=1,localm=boys}
-
If
readrhf
,readuhf
, orreadno
keyword is used, a filename of the provided .fch(k) file must be included in a pair of single quotation marks''
. Do not use double quotation marks""
or no quotation marks. -
If pure Cartesian functions of basis set are used in the provided .fch(k) file, you need to write keyword
cart
. The default is pure spherical harmonic functions. And you do not need to write any keyword about this if you provide a .fch(k) file in which pure spherical harmonic functions are used. -
Use a comma to separate different keywords. Do not use other symbols like spacing or dot.