...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24422 85dd5168-0e29-45a6-bdf9-2122c44e486f
...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24423 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Temporary change to get around a certificate problem.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24424 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Now the storing of the passwords in SVN is causing trouble.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24425 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Apparently you cannot use the "yes" command anymore (yes produces
"y" and SVN only accepts "yes" or "no").


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24426 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: It seems that SVN with Jenkins is now properly massaged into the
shape that we need. So the strange extra things can go again.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24427 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added exit 0 in case we make it to the end.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24428 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Blocked calculations with dimensions the code cannot handle. 
This is better than letting users run into segmentation faults.
If someone wants to make these dimensions dynamic then be my guest.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24429 85dd5168-0e29-45a6-bdf9-2122c44e486f
removed -lstdc++ from CORE_LIBS...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24430 85dd5168-0e29-45a6-bdf9-2122c44e486f
added Tobias Risthaus for the B97 2nds. Not sure about right position in list ... 

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24431 85dd5168-0e29-45a6-bdf9-2122c44e486f
workaround for a compiler optimization bug...EJB

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24432 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: The changes introduced with revisions 24396 and 24397 caused
trouble with DFT hessian and TDDFT calculation. In those cases
the variable use_theory was not initialized causing the
call to newfock to be bypassed incorrectly leading to incorrect
results for all QA test cases for DFT hessians and TDDFT.
Initializing use_theory properly fixes these issues.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24433 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Removed the declaration of the unused variable "theory".


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24435 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Suppressed the h2o_zts test case as this one is known not to work at 
present (and the validation takes a long time diff-ing the messed up outputs).


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24436 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added the S12 family of functional of Marcel Swart.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24437 85dd5168-0e29-45a6-bdf9-2122c44e486f
update the input to reflect the change in the occup block

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24438 85dd5168-0e29-45a6-bdf9-2122c44e486f
updated output

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24439 85dd5168-0e29-45a6-bdf9-2122c44e486f
updated input and output

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24440 85dd5168-0e29-45a6-bdf9-2122c44e486f
test case for dft followed by scf property

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24441 85dd5168-0e29-45a6-bdf9-2122c44e486f
scf followed by dft props

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@24442 85dd5168-0e29-45a6-bdf9-2122c44e486f