 |
|
|
$NMR group (optional, relevant if RUNTYP=NMR)
This group governs the analytic computation of the NMR
shielding tensor for each nucleus, using the Gauge
Invariant Atomic Orbital (GIAO) method, also known as
London orbitals. The most useful input values are the
first three printing options. The wavefunction must be
RHF, the atomic basis set may be spdfg, the EFP model may
be used to include solvent effects, and the McMurchie-
Davidson integrals used are not fast.
ANGINT = a flag to control the evaluation of the perturbed
two-electron integrals by increasing the angular
momentum on the unperturbed 2e- integrals. With
this selected, only two passes through the 2e-
NMR integral code are needed. Otherwise, six
slow passes are needed, and option meant only
for debugging purposes. (default=.TRUE.)
INMEM A flag to carry all integrals in memory. If
selected, the calculation will require several
multiples of NAO**4. By default, the calculation
will require space on the order of NATOMS*NAO**2,
where NAO is the basis set dimension. This is
useful for debugging. (default=.FALSE.)
The rest are print flags, in increasing order of the amount
of output created, as well as decreasing order of interest.
The default for all of these options is .FALSE.
PDIA Print diamagnetic term of the shielding tensor.
PPARA Print paramagnetic term of the shielding tensor.
PEVEC Print eigenvectors of asymmetric shielding tensor.
PITER Print iteration data for the formation of the
three first-order density matrices.
PRMAT Print the three first-order perturbed density
matrices, the three first-order H matrices for
each nucleus, the unperturbed density matrix, and
the nine second-order H matrices for each nucleus.
POEINT Print all one-electron integrals.
PTEINT Print the perturbed two-electron integrals.
TEDBG Print VAST amounts of debugging information for
the McMurchie-Davidson two-electron intgrals.
Should only be used for the smallest test jobs.
==========================================================
==========================================================
generated on 7/7/2017