Merge pull request #12 from polyluxus/freq_write

Write input file for frequency calculation

README.md

@@ -171,9 +171,22 @@ a NBO6 analysis, similar to g09.propwfx above.
 The newly created inputfile relies on a checkpointfile to read all data for the NBO6 analysis.
 Depending on the size of the molecule, a NBO analysis can take some time.
 
-Additional Input can be given to be processed via `-n` (NBO input stack), 
+Additional input can be given to be processed via `-n` (NBO input stack), 
 `-r` (Route section), and `-t` (tail of the file).
 
+### g09.freqwrite.sh
+
+This script takes a Gaussian inputfile and writes a new inputfile for a frequency run.
+The newly created inputfile relies on a checkpointfile to read all data.
+
+Additional options can be passed to the `freq` input stack via the `-o` switch. 
+Temperature and pressure can be specified via `-T <ARG>` or `-P <ARG>`, respectively.
+The writing of an input file to rerun a thermochemistry analysis,
+can be requested with the `-R` switch.
+
+Additional input can be given to be processed via `-r` (Route section), 
+and `-t` (tail of the file).
+
 ### examples (directory; used to be water.sample.tgz)
 
 Contains a collection of Gaussian 09 in- and outputs for demonstration
@@ -183,4 +196,4 @@ and testing. Mainly the files I have used to test the scripts.
 
 more tools in preparation (?)
 
-(Martin; 0.1.6; 2018-01-22)
+(Martin; 0.1.7; 2018-01-23.)

examples/ammonia/ammonia.pbesvp.freq.com

@@ -0,0 +1,10 @@
+%oldchk=ammonia.pbesvp.chk
+%chk=ammonia.pbesvp.freq.chk
+#P PBEPBE/def2SVP/W06 DenFit scf(xqc,MaxConventionalCycle=500) 
+int(ultrafinegrid) gfinput gfoldprint iop(6/7=3) symmetry(loose) geom(check) 
+guess(read) freq(noraman temp=100 pre=5)
+
+ Ammonia DF-PBE/def2-SVP
+
+0   1
+

examples/borane/borane.df-bp86svp.com

@@ -0,0 +1,19 @@
+%chk=borane.df-bp86svp.chk
+#P BP86/def2SVP/W06
+DenFit 
+opt(MaxCycle=
+100  MaxStep=10 VeryTight NoEigenTest) 
+scf(xqc MaxConventionalCycle = 500) 
+int(ultrafinegrid)
+gfinput gfoldprint iop(6/7=3)
+symmetry(loose)
+
+Borane DF-BP86/def2-SVP
+
+0 1
+B        0.000000000      0.000000000     -0.070572069
+H       -0.937179603      0.000000000      0.326850931
+H        0.468589801      0.811621344      0.326850931
+H        0.468589801     -0.811621344      0.326850931
+
+

examples/borane/borane.df-bp86svp.freq.T393-15P1-5.com

@@ -0,0 +1,12 @@
+%oldchk=borane.df-bp86svp.chk
+%chk=borane.df-bp86svp.freq.T393-15P1-5.chk
+#P BP86/def2SVP/W06 DenFit  scf(xqc,MaxConventionalCycle=500) 
+int(ultrafinegrid) gfinput gfoldprint iop(6/7=3) symmetry(loose) geom(check) 
+guess(read) freq Temperature=393.15 Pressure=1.5
+
+ Borane DF-BP86/def2-SVP
+
+0   1
+
+! Input file created with: 
+!   ../../g09.freqinput.sh -T393.15 -P1.5 borane.df-bp86svp.com

examples/borane/borane.df-bp86svp.freq.repT393-15P2-5.com

@@ -0,0 +1,13 @@
+%oldchk=borane.df-bp86svp.freq.T393-15P1-5.chk
+%chk=borane.df-bp86svp.freq.T393-15P1-5.repT393-15P2-5.chk
+%NoSave
+#P BP86/def2SVP/W06 DenFit scf(xqc,MaxConventionalCycle=500) int(ultrafinegrid) 
+gfinput gfoldprint iop(6/7=3) symmetry(loose)      geom(check) guess(read) 
+freq(ReadFC) Temperature=393.15 Pressure=2.5
+
+ Borane DF-BP86/def2-SVP
+
+0   1
+
+! Input file created with: 
+!   ../../g09.freqinput.sh -R -P2.5 -T393.15 borane.df-bp86svp.freq.T393-15P1-5.com