HvD: Adding the capability to specify different spin multiplicities for 
different monomers. The code does not check that the super molecule spin is
valid given the monomer spins. However the code does print the valid range of
spin multiplicities for the super molecule.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25874 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Initialize nfield immediately after reading a line. That way it is safe
to use this variable anywhere in the input reading routine.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25875 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Adding a test case for doing open shell BSSE calculations with the
TCE module.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25876 85dd5168-0e29-45a6-bdf9-2122c44e486f
reverting back

git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25877 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: In saddle point optimizations where some of the eigenvalues of the
Hessian approach 0 the code tried to do clever things. In particular if the
gradient along the 0 frequency mode was 0 also the code would set the step
to 0. The problem was that the gradient was considered 0 only if it was smaller
than the gradient convergence criterion divided by 100. Given that the
gradient convergence criterion was 1.5e-5 the gradient had to drop below
1.5e-7 for the step to be set to 0. Otherwise the code would continue to use
a Newton step. Given that the eigenvalue of the Hessian in a user reported
case was of the order of 1.0e-5 the result was that the step size never 
reached 0 and the code would never converge no matter how many optimization
steps you ran.

My take on this is that if the Hessian has a 0 eigenvalue the Newton method
cannot be used. Instead you are better off using steepest descent. So simply
use steepest descent with a step size restriction, i.e.

   step = sign(min(trust,abs(grad)),-grad)

and do not try to be clever. This fixed the reported problem although it still
took 134 steps to converge.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25878 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: The final set of repairs on this basis set:
1. Calcium D-function exponents were wrong (inappropriate duplicates).
2. Ytterbium S-function highest exponent was missing the leading digit!
3. Lots of numerical round off rubbish was cleaned up as well. 
Unless someone else finds anymore trouble I think the exponents now match
http://molcas.org/basis/70/ANO-RCC.txt. I sure hope nobody finds anything wrong
with the coefficients. I would hate to have to read through that lot.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25879 85dd5168-0e29-45a6-bdf9-2122c44e486f
HvD: Added a comparison of the chain rule and Taylor series approach showing
that they lead to identical results. The partial derivative extraction 
routines still need more work.


git-svn-id: https://svn.pnl.gov/svn/nwchem/trunk@25880 85dd5168-0e29-45a6-bdf9-2122c44e486f