manual   quickstart   instguide   update   basis

Next: 4.4 Restart Up: 4 GENERAL PROGRAM STRUCTURE Previous: 4.2 Files   Contents   Index   PDF

4.3 Records

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 $\le$ 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
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
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.

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.

Next: 4.4 Restart Up: 4 GENERAL PROGRAM STRUCTURE Previous: 4.2 Files   Contents   Index   PDF

manual   quickstart   instguide   update   basis 2017-12-17