mpqcsimp3

Simple input the simple input format consists of keywords followed by a ':' followed by a value. the keywords are case sensitive. the values might be modified by options found in parenthesis. for example, the following input performs an optimization of water using density functional theory with the b3lyp exchange-correlation functional: comments begin with a and continue to the end of the line. basis set names containing special characters, such as a space or parentheses, must be quoted inside a pair of double quotes. the accepted keywords are: the following options are valid with the ks, rks, and uks methods: