Introduction+to+Gaussian09

=Stuff related to Gaussian09 and its use...=

code %chk=c.chk %mem=500MB %nproc=4
 * Running potential energy scan (unrelaxed):**
 * 1) scan mp2=full/gen nosymm scf=(tight,maxcycle=250) density=current

F-H2O

-1 1 F O 1  R1 H  2  R2  1  A1 H  2  R3  1  A2  3  D1

R1 2.4297220 R2 0.9000000 20  0.01 R3 0.9554951 A1 -5.00000000 50  0.2 A2 100.7270025 D1 180.0000000 code
 * Still waiting to confirm this is the proper way to define an angle > 180 degrees in Gaussian.

code 1 %chk=wat.chk 2 %mem=5000MB 3 %nproc=8 4 !#p opt=(verytight,maxcyc=100) mp2=full/gen scf=(maxcycle=100,verytight) density=current 5 #p ccsd=(full,conver=10,SaveAmplitudes,maxcyc=125)/gen scf=(maxcycle=100,verytight) density=current nosymm 6 7 H2O monomer 8 9 0 1 10  O      -0.356145    0.790224    0.000000 11 H       0.601662    0.833722    0.000000 12 H      -0.634385    1.707759    0.000000 13 code
 * The subtle art of line comments**
 * Can make input files with all desired jobs in place! Just run a script that shifts the ! comment marker. Simple yet very powerful.

code Route: #p SP mp2/gen nosymm scf=verytight density=current counterpoise=2
 * Input file requiring multiple basis sets (this is just an example -- that works, of course):**

Coordinates and basis set info: Br(FRAGMENT=1)     0.000000000    0.000000000    0.000000000 O(FRAGMENT=2)      3.386035139    0.000000000    0.000000000 H(FRAGMENT=2)      2.424294579   -0.209146312    0.000000000 H(FRAGMENT=2)      3.353102527    0.964502409    0.000000000

Br -1 6-311++g O, H 0 aug-cc-pvdz

The **** are needed! Check that Gaussian employed the basis sets correctly with a grep command like: grep -A10 "(Enter C:\G09W\1301.exe)"

(Enter C:\G09W\l301.exe) General basis read from cards: (5D, 7F) Centers:  1 6-311++g **** Centers:  2  3  4 aug-cc-pvdz **** code