Add CFOUR files

.travis.yml

@@ -44,9 +44,8 @@ before_script:
   - python -V
 
 script:
-  #- python -m pytest -rs -v -m "not long" --cov --durations=5
+  - python -m pytest -rs -v -m "not long" --cov --durations=5
   #- python -m pytest -rs -v -k "RHF"  # e.g., run only tests with RHF in name
-  - python -m pytest -rs -v -k "MP2_Hessian" 
 
 after_success:
   - codecov

Moller-Plesset/MP2_Hessian.py

@@ -40,7 +40,7 @@
 )
 
 psi4.set_memory(int(1e9), False)
-#psi4.core.set_output_file('output.dat', False)
+psi4.core.set_output_file('output.dat', False)
 psi4.core.set_num_threads(4)
 
 # Specify Molecule

Moller-Plesset/cfour/FCMFINAL

@@ -0,0 +1,28 @@
+    3    9
+       -3.6130997071        0.0000000000       -0.0000000000
+        1.8065498535       -0.0000000000       -0.0000000000
+        1.8065498535        0.0000000000        0.0000000000
+        0.0000000000        8.4484978101        0.0000000000
+       -0.0000000000       -4.2242489050       -4.7117763859
+        0.0000000000       -4.2242489050        4.7117763859
+       -0.0000000000        0.0000000000        3.7558758529
+       -0.0000000000       -4.3809411905       -1.8779379264
+        0.0000000000        4.3809411905       -1.8779379264
+        1.8065498535       -0.0000000000       -0.0000000000
+       -1.8756582110        0.0000000000        0.0000000000
+        0.0691083574        0.0000000000        0.0000000000
+       -0.0000000000       -4.2242489050       -4.3809411906
+        0.0000000000        4.3722044693        4.5463587882
+       -0.0000000000       -0.1479555642       -0.1654175976
+       -0.0000000000       -4.7117763860       -1.8779379264
+        0.0000000000        4.5463587882        1.8072072616
+        0.0000000000        0.1654175977        0.0707306648
+        1.8065498535        0.0000000000        0.0000000000
+        0.0691083574       -0.0000000000        0.0000000000
+       -1.8756582110       -0.0000000000       -0.0000000000
+        0.0000000000       -4.2242489050        4.3809411906
+        0.0000000000       -0.1479555642        0.1654175976
+       -0.0000000000        4.3722044693       -4.5463587882
+        0.0000000000        4.7117763860       -1.8779379264
+        0.0000000000       -0.1654175977        0.0707306648
+       -0.0000000000       -4.5463587882        1.8072072616

Moller-Plesset/cfour/MOL

@@ -0,0 +1,31 @@
+INTGRL        1    0    1    0    0    0    0    0    0
+         *** CFOUR Program System (Release V0.1) *** 
+Water MP2/STO-3G Hessian Test
+    3    0            0.10E-08              0    0
+   9999.00      3.00
+          8.00000000    1    2    1    1
+O #1   0.000000000000000   0.000000000000000   0.075791843733959
+    6    2
+   130.709321400000       0.154329000000000       0.000000000000000E+000
+   23.8088661000000       0.535328100000000       0.000000000000000E+000
+   6.44360830000000       0.444634500000000       0.000000000000000E+000
+   5.03315130000000       0.000000000000000E+000 -9.996720000000001E-002
+   1.16959610000000       0.000000000000000E+000  0.399512800000000     
+  0.380389000000000       0.000000000000000E+000  0.700115500000000     
+    3    1
+   5.03315130000000       0.155916300000000     
+   1.16959610000000       0.607683700000000     
+  0.380389000000000       0.391957400000000     
+          1.00000000    1    1    1
+H #2   0.000000000000000  -0.866811829000000  -0.601435779066041
+    3    1
+   3.42525090000000       0.154329000000000     
+  0.623913700000000       0.535328100000000     
+  0.168855400000000       0.444634500000000     
+          1.00000000    1    1    1
+H #3   0.000000000000000   0.866811829000000  -0.601435779066041
+    3    1
+   3.42525090000000       0.154329000000000     
+  0.623913700000000       0.535328100000000     
+  0.168855400000000       0.444634500000000     
+FINISH

Moller-Plesset/cfour/ZMAT

@@ -0,0 +1,16 @@
+Water MP2/STO-3G Hessian Test
+O   0.0000000000     0.0000000000     0.0757918437
+H   0.0000000000    -0.8668118290    -0.6014357791
+H   0.0000000000     0.8668118290    -0.6014357791
+
+*CFOUR(CALC_LEVEL=MP2
+VIB=ANALYTIC
+BASIS= STO-3G
+COORD=CARTESIAN
+UNITS=BOHR
+SYMMETRY=OFF
+SCF_CONV=14
+PRINT=10)
+
+
+