标题: molpro casscf 错误 'Not enough P space' [打印本页] 作者Author: besphed 时间: 2017-11-22 12:51 标题: molpro casscf 错误 'Not enough P space' 各位好!
我最近用molpro 2012 做 casscf计算. 发现, 如果用如下的笛卡尔型基组
cartesian
basis=cc-pvdz,
计算结果就会报错, 如下:
Not enough P space configurations found with threshold 0.40 for 10 states. Nplist= 1 threshold increased to 0.90
Not enough P space configurations found with threshold 0.90 for 10 states. Nplist= 1 threshold increased to 1.40
Not enough P space configurations found with threshold 1.40 for 10 states. Nplist= 1 threshold increased to 1.90
Not enough P space configurations found with threshold 1.90 for 10 states. Nplist= 1 threshold increased to 2.40
Not enough P space configurations found with threshold 2.40 for 10 states. Nplist= 1 threshold increased to 2.90
Catastrophic error in selecting P space. Last threshold: 2.90 nplist= 1 nstate=10 nci= 400
geom={
14
from hf-optg
C -0.3365391503 -0.0196272529 -0.2254091513
C 0.0389935111 -1.4548149968 0.1186905864
O 0.7889901173 -2.1281527107 -0.5065902981
O -0.5658089371 -1.8864154514 1.2196685197
C 0.2259763793 0.9224467240 0.8467248331
S -0.4054898729 2.6266338760 0.7198558321
N 0.1172450304 0.3722819153 -1.5385110500
H -1.4246184406 0.0426543867 -0.1876891561
H -0.2798078870 -2.7783207187 1.3865504191
H 1.3161349305 0.9312696883 0.7996171081
H -0.0624917132 0.5807280154 1.8389919951
H -0.0691074619 2.8262687057 -0.5594666427
H -0.4130970766 -0.1057290886 -2.2462588650
H 1.0696305710 0.0707769075 -1.6661641303
}