Hi uwe,
Thanks. I tried to do everything according to your suggestion, and now I have one more question here.
After I change the basis set in define and then enter the "OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU", I type use ../control , it gives
sao summary :
irrep number of sao's referring to
old basis new basis
a 389 636
mo occupation :
irrep mo's occupied
a 636 134
number of basis functions : 636
number of occupied orbitals : 134
reading orbital data $uhfmo_alpha from file ../alpha .
orbital characterization : scfconv=7
mo 457 could not be found !
mo 459 could not be found !
MOLECULAR ORBITAL INPUT FAILED !
COMMAND WILL BE IGNORED !
and it return to the "OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU". Does this error mean define failed to read the previous orbital generated from optimization job?
After that, I type command use ../control again, it gives
sao summary :
irrep number of sao's referring to
old basis new basis
a 389 636
mo occupation :
irrep mo's occupied
a 636 134
number of basis functions : 636
number of occupied orbitals : 134
reading orbital data $uhfmo_alpha from file ../alpha .
orbital characterization : scfconv=7
**********************************************************
* *
* BBBBB L OOOO W W U U PPPPP *
* B B L O O W W U U P P *
* BBBBB L O O W W U U P P *
* B B L O O W WW W U U PPPPP *
* B B L O O WW WW U U P *
* BBBBB LLLLLL OOOO W W UUUU P *
* *
* *
* IS CARRIED OUT *
* *
* MOLECULAR ORBITALS ARE BEING EXPRESSED IN NEW BASIS *
**********************************************************
CALCULATING COMPLETE OVERLAP MATRIX
EFFECTIVE NUMBER OF NON-VANISHING CARTESIAN
OVERLAP MATRIX ELEMENTS : 343289
W A R N I N G : <phi(i)|phi(i)> is 1.00000000000153 for i =
47
W A R N I N G : <phi(i)|phi(i)> is 1.00000000000160 for i =
54
W A R N I N G : <phi(i)|phi(i)> is 1.00000000000251 for i =
61
W A R N I N G : <phi(i)|phi(i)> is 1.00000000000269 for i =
78
W A R N I N G : <phi(i)|phi(i)> is 1.00000000000403 for i =
102
W A R N I N G : <phi(i)|phi(i)> is 1.00000000000236 for i =
124
W A R N I N G : <phi(i)|phi(i)> is 1.00000000000236 for i =
131
projection quality sqrt{sum[1-<i|i>]}/korb irrep a : 0.71D-07
ADJUSTING DATA GROUP $drvopt FOR CURRENT REQUIREMENTS
FOUND KEYWORD $forceapprox IN control
THIS MAKES ONLY SENSE IF YOU WANT TO CONTINUE WITH A
PREVIOUS OPTIMIZATION RUN !
DO YOU REALLY WANT TO USE $forceapprox (DEFAULT=y) ?
So I want to know whether this is fine?
Does define successfullly read the previous orbital and then use the new larger basis set ?
Thanks.