Manual:GENERAL
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**GENERAL -- General input
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Advanced options |
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.DIRECT
Direct evaluation of two-electron integrals for Fock matrices (all two-electron integrals for other uses, e.g. CI, CCSD, MCSCF, are always evaluated directly, i.e. never read from disk).
Default: Evaluate LL, SL, and SS integrals directly (1 = evaluate directly; 0 = do not evaluate directly).
.DIRECT 1 1 1
.SPHTRA
Transformation to spherical harmonics embedded in the transformation to orthonormal basis; totally symmetric contributions are deleted.
Default:
.SPHTRA 1 1
Spherical transformation of large and small components, respectively (1 = on; 0 = off).
The transformation of the large components is a standard transformation from Cartesian functions to spherical harmonics. The transformation of the small components is modified, however, in accordance with the restricted kinetic balance relation.
.PCMOIN
Read MO coefficients from the formatted file DFPCMO.
This is useful for porting coefficients between machines with different binary structure, for example, between Silicon Graphics and IBM. See also .PCMOUT.
.PCMOUT
Write MO coefficients to the formatted file DFPCMO.
This is useful for porting coefficients between machines with different binary structure, for example, between Silicon Graphics and IBM. See also .PCMOIN.
.ACMOUT
Dump coefficients in C1 symmetry to the unformatted file DFACMO.
This can be useful, e.g. when doing a projection analysis: The molecule is calculated at its highest symmetry, each constituent atom type is calculated in linear symmetry (specifying no symmetry operations in the basis file), and then the analysis is carried out in C1 symmetry, or the coefficients are adapted to current symmetry (see .ACMOIN).
.ACMOIN
Import coefficients in C1 symmetry from unformatted file DFACMO to current symmetry. This assumes that the current symmetry is lower than the symmetry used for obtaining the original coefficients.
.LOWJACO
Use Jacobi diagonalization in the Löwdin orthogonalization procedure. This is much slower than the default method but does not mix AOs in the case of block-diagonal overlap matrix. This keyword is only available in the development version, DIRAC 08 uses Jacobi diagonalization by default.
.DOJACO
The default method is to use the Householder diagonalization method, which is generally more efficient. This method may, however, mix degenerate eigenvectors of different symmetries. The Jacobi method is currently limited to real groups.
.QJACO
Employ pure Jacobi diagonalization of quaternion matrixes. Properly handles degenerate eigenvectors. Slower than .DOJACO and exclusive. Experimental option.
.LINDEP
Thresholds for linear dependence in large and small components; refer to the smallest acceptable values of eigenvalues of the overlap matrix.
Default:
.LINDEP 1.0D-6 1.0D-8
.RKBIMP
Read in SCF coefficients calculated using restricted kinetic balance (RKB) and add the UKB component (all small component). This option is a nice way to get (unrestricted) magnetic balance in response calcualtions involving a uniform magnetic field (e.g. NMR shielding and magnetizability), in particular when combined with London orbitals, which makes the magnetic balance atomic.
.PRJTHR
RKBIMP projects out the RKB coefficients transformed to orthonormal basis and then adds the remained, corresponding to the UKB complement. With the keyword you can set the threshold for projection.
Default:
.PRJTHR 1.0D-5
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Programmers options |
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General print level. The higher the number is, the more output the user gets. Option of this type is useful for code debugging.
Default:
.PRINT 0
.CVALUE
Speed of light in a.u.
Default:
.CVALUE 137.0359998
.LOGMEM
Write out a line in the output for each memory allocation done by Dirac. This is mainly useful for programmers or for solving out-of-memory issues.
