Record names are positive integers, and are usually referred to in the format
record.file, e.g., 2100.2 means the record called 2100 on file 2. Note
that these names are quite arbitrary, and their numerical values have nothing
to do with the order of the records in the file. Record names 2000 are
reserved for standard quantities (e.g. integrals, properties etc.) and you should
never use these in an input, unless you know exactly what you are doing.
Some important default records to remember are
If an input contains several wavefunction calculations of the same type,
e.g., several MCSCF calculations with different active spaces, the record
number will be increased by 1 for each calculation of the same type. Thus, the
results of the first SCF calculation in an input are stored in dump record
2100.2, the second SCF in record 2101.2, the first MCSCF in 2140.2, the second
MCSCF in 2141.2 and so on. Note that these numbers refer to the occurrence
in the input and not on the order in which the calculations are performed in the actual run.
If an input or part of it is repeated using DO loops, this ensures that each calculation
will start with the orbitals from the corresponding orbitals from the previous
cycle, as long as the order of the commands in the input remains unchanged.
If for instance the first SCF would be skipped in the second cycle using
some IF / ENDIF structure, the second SCF would still use
record 2101.2. Thus, under most circumstances the program defaults are appropriate,
and the user does not have to specify the records.
- RHF dump record (closed and open-shell)
- UHF dump record
- MCSCF dump record
- CPHF restart information
- MCSCF gradient information
- CP-MCSCF gradient information
- MP2 gradient information
- Hessian restart information
- Frequencies restart information
- Domain restart information
After a restart this logic will still work correctly if the number and
sequence of SCF and MCSCF commands is kept unchanged. Thus, if you
want to skip certain parts of the input after a restart, it is recommended to
use IF / ENDIF structures or the GOTO command rather than
to delete or comment certain commands. If for some reason this is not possible,
the START and ORBITAL directives can be used to specify explicitely
the records to be used.
In general we recommend the use of program defaults whenever possible, since this
minimizes the probability of input errors and frustration!
After completion of each program step, MOLPRO prints a summary of the
records on each file.