[molpro-user] CBS extrapolation with CCSD(T)-F12

Endo endo at bunshi.c.u-tokyo.ac.jp
Fri Jul 28 05:00:20 CEST 2017

Dear Molpro users

When I tried to run a geometry optimization job using CBS extrapolation
with CCSD(T)-F12, I get an error message when calculation numerical
Hessian as, (from the out file)

 BFGS update of hessian

 Geometry optimization using start command=EXTRAPOLATE

 Optimizing variable ECBS; current value:   -748.53844603 AU

 Geometry written to block  1 of record 700
 ? Error
 ? Frozen basis corresponds to different molecule or basis set. Use options FREEZE_REC or FREEZE_SAVE and FREEZE_START to set auxiliary basis storage location manually.
 ? The problem occurs in SvdConstructOrthoBasis

 GLOBAL ERROR fehler on processor   0                                         

where the program wants to read a previously stored record for avtz but it is actually av5z, (from the log file)

Reading frozen CA basis information from record 7360.2.
 Construction of ABS:
 Smallest eigenvalue of S          1.53E-04  (threshold= 1.00E-08)
 Ratio eigmin/eigmax               1.20E-06  (threshold= 1.00E-09)
 Smallest eigenvalue of S kept     1.53E-04  (threshold= 1.53E-04, 0 functions deleted, 242 kept)

Any fix to this problem?

Yasuki Endo

Input data is as follows



proc ccsdt


Endo Yasuki
	Room 125, Science Building 2
	National Chiao Tung University
	1001 Ta-Hsueh Rd., Hsinchu 30010, TAIWAN
	endo at nctu.edu.tw

More information about the Molpro-user mailing list